! ********************************************************************* ! ! ** Mechanism for the pyrolysis of cyclopentene ** ! ! ** ** ! ! ** HERBINET, RODRIGUEZ, HUSSON, BATTIN-LECLERC ** ! ! ** WANG, CHENG, QI ** ! ! ** ** ! ! ** December 2013 ** ! ! ** ** ! ! ********************************************************************* ! ELEMENTS H O C N AR HE END SPECIES !*******************************! AR N2 HE B2CO H2 H2O O2 CH4 CO2 C2H2 !ch///ch acetylene C2H4Z !ch2//ch2 ethylene C2H6 !ch3/ch3 ethane aC3H4 !ch2//ch//ch2 propadiene = allene pC3H4 !ch///c/ch3 propyne C3H6Y !ch2//ch/ch3 propylene = propene C3H8 !ch3/ch2/ch3 propane C4H2 !ch///c/c///ch butadiyne = diacetylene C4H4 !ch2//ch/c///ch 1-buten-3-yne ou vinyl acetylene C4H6Z2 !ch2//ch/ch//ch2 butadiene C4H6-12 !ch2//c//ch/ch3 1,2-butadiène ou méthyl allène C4H6-1 !ch///c/ch2/ch3 1-butyne C4H6-2 !ch3/c///c/ch3 2-butyne C4H8Y !ch2//ch/ch2/ch3 butene iC4H8 !ch2//c(ch3)/ch3 2methyl-propene C4H10 !ch3/ch2/ch2/ch3 butane C5H8 !ex ch2//ch/ch2/ch//ch2 pentadiene iC5H8 !ex ch3/c(ch3)//c//ch2 iC5H10 !ex ch3/ch(ch3)/ch//ch2 C5H10 !ex ch2//ch/ch2/ch2/ch3 pentene C5H8# !c(#1)h2/ch2/ch//ch/ch2/1 cyclopentene C5H6# !c(#1)h//ch/ch//ch/ch2/1 cyclopentadiene C6H6# !c(#1)h&ch&ch&ch&ch&ch&1 benzene toluene !c(#1)h&ch&ch&ch&ch&ch&1(/ch3) MCP !c(#1)h2/ch2/ch//ch/ch(/ch3)/1 methylcyclopentene MCPD !c(#1)h//ch/ch//ch/ch(/ch3)/1 methylcyclopentadiene C5H4O# !o//c(#1)/ch//ch/ch//ch/1 ! Biradicals : B1O B3C B4CH B5CH2 B6CH2 C3H2 !.ch//c//c(.)h ! Primary molecules : H2O2 HCHO CH3OH CH3OOH C2H4O#3 !c(#1)h2/o/ch2/1 CH2COZ !ch2//c//o CH3CHO !ch(//o)/ch3 !CH3OCH3 !MF car n'intervient plus (une réaction) !CH3OOCH3 !MF car n'intervient plus (une réaction) C3H7OH C2H6CO C3H8CO !C4H8OK = butanone C2H5CHO !ch(//o)/ch2/ch3 propanal C2H3CHO !ch(//o)/ch//ch2 2-propenal cC3H4 !c(#1)h2/ch//ch/1 cyclopropene cC3H6 !c(#1)h2/ch2/ch2/1 cyclopropane tC4H4 !ch2//c//c//ch2 1,2,3 butatriene C6H2 !ch///c/c///c/c///ch hexatriyne cC4H6 !c(#1)h2/ch//ch/ch2/1 cyclobutene lC6H4 !ch///c/ch//ch/c///ch !lC6H6 !ch2//ch/c///c/ch//ch2 !MF car n'intervient plus (une réaction) lC6H8 !ch2//ch/ch//ch/ch//ch2 C6H8# !c(#1)h2/ch//ch/ch2/ch//ch/1 cyclohexadiene C6H10# !c(#1)h2/ch//ch/ch2/ch2/ch2/1 cyclohexene C8H10# !c(#1)h2/ch//ch/ch//ch/ch//ch/ch2/1 cyclooctatriene CH3COOOH !peracetic acid C2H5OOH !ethyl hydroperoxide C2H5OH !ethanol !Especes excitees OHE CHE ! Free radicals : R1H !.h R2OH !.oh R3OOH !.o/oh R4CH3 !.ch3 R5CHO !.ch//o R6CH2OH !.ch2/oh R7CH3O !.o/ch3 R8CH3OO !.o/o/ch3 R9C2H !.c///ch R10C2H3V !.ch//ch2 R11C2H5 !.ch2/ch3 R12CHCOZ !.ch//c//o R13CH2CHO !.ch2/ch//o R14CH3CO !.c(//o)/ch3 R15C2H5O !.o/ch2/ch3 R16C2H4OOH !.ch2/ch2/o/oh R17C2H5OO !.o/o/ch2/ch3 R18CH3COOO !.o/o/c(//o)/ch3 !acetylperoxy radical R19C3H7 !.ch2/ch2/ch3 R20C4H9 iC3H7 !.ch(/ch3)2 C3H3 !ch///c/ch2(.) C3H5Y !.ch2/ch//ch2 tC3H5 !ch2//c(.)/ch3 sC3H5 !.ch//ch/ch3 nC4H3 !.ch//ch/c///ch iC4H3 !ch2//c(.)/c///ch nC4H5 !.ch//ch/ch//ch2 iC4H5 !ch2//c(.)/ch//ch2 C4H5-1s !ch///c/ch(.)/ch3 C4H5-1p !.ch2/ch2/c///ch C4H5-2 !.ch2/c///c/ch3 lC6H5 !ch///c/ch//ch/ch//ch(.) lC6H7 !ex .ch//ch/ch//ch/ch//ch2 !lC6H9 !ex .ch//ch/ch//ch/ch2/ch3 !MF car n'intervient plus (une réaction) C6H4# !.c(#1)&ch&ch&ch&ch&c(.)&1 C6H5# !.c(#1)&ch&ch&ch&ch&ch&1 C6H7# !.c(#1)h/ch//ch/ch2/ch//ch/1 C6H9Z# !.c(#1)h/ch//ch/ch2/ch2/ch2/1 C4H7-1 !.ch2/ch2/ch//ch2 C4H7-2 !ch3/c(.)//ch/ch3 C4H7Y !ch3/c(.)h/ch//ch2 C4H7T !ch2//c(.)/ch2/ch3 iC4H7 !.ch//c(/ch3)2 C4H7V !.c(/ch3)//ch/ch3 C5H7Y !ch2//ch/ch//ch/c(.)h2 iC5H7Y !ch2//c(/c(.)h2)/ch//ch2 C5H9Y !ch2//ch/c(.)h/ch2/ch3 iC5H9 !.ch2/ch(/ch3)/ch//ch2 iC5H9Y !ch3/c(.)(/ch3)/ch//ch2 CH2CHCO !.ch2/ch//c//o cC3H3 !.c(#1)h/ch//ch/1 ! MECHANISM OF BENZENE ! Molecules C4H4O !ch2//ch/ch//c//o vinylketene !lC5H6 !ch///c/ch//ch/ch3 !MF car n'intervient plus (une réaction) C5H5OH# !c(#1)h//ch/ch//ch/ch(/oh)/1 cyclopentadienol C6H5OH# !c(#1)h&ch&ch&ch&ch&c(/oh)&1 phénol OC6H4O !o//c(#1)/ch//ch/ch//ch/c(//o)/1 orthobenzoquinone C6H5#C2H !ch///c/c(#1)&ch&ch&ch&ch&ch/&1 phenylacetylene etC6H5 !c(#1)h&ch&ch&ch&ch&c(/ch2/ch3)&1 ethylbenzene styrene !c(#1)h&ch&ch&ch&ch&c(/ch//ch2)&1 !C6H5C3H3 !c(#1)h&ch&ch&ch&ch&c(/ch//c//ch2)&1 !MF car n'intervient plus (une réaction) C10H10# !c(#1)h(c(#1)h/ch//ch/ch//ch/1)/ch//ch/ch//ch/1 !bicyclopentadienyl C6H5CHO !c(#1)h&ch&ch&ch&ch&c(/ch//o)&1 benzaldehyde biphenyl !c(#1)h&ch&ch&ch&ch&c(/c(#2)h&ch&ch&ch&ch&c&2)&1 C6H5OOH ! Radicals C5H5# !c(#1)(.)h/ch//ch/ch//ch/1 lC5H5 !.c///c/ch//ch/ch3 C5H3O# !.c(#1)//ch/ch//ch/c(//o)&1 C5H5O# !c(#1)h//ch/ch//ch/ch(/o(.))&1 C5H4OH# !.c(#1)//ch/ch//ch/ch(/oh)&1 C6H5O# !c(#1)h&ch&ch&ch&ch&c(/o(.))&1 C6H5O2 !.c(#1)&ch&ch&ch&ch&c(/o/o(.))&1 C6H4OH# !.c(#1)&ch&ch&ch&ch&c(/oh)&1 OC6H4OH !c(#1)h&ch&ch&ch&ch(/o(.))&c(/oh)&1 !MECHANISM OF TOLUENE HOC6H4CH3 !oh/c(#1)&ch&ch&ch&ch&c(/ch3)&1 cresol C6H4OHCHO !oh/c(#1)&ch&ch&ch&ch&c(/ch//o)&1 C6H5CH2OH !c(#1)h&ch&ch&ch&ch&c(/ch2/oh)&1 C6H5CH2OOH !c(#1)h&ch&ch&ch&ch&c(/ch2/o/oh)&1 bibenzyl !ok stilbene !ok benzyl !c(#1)h&ch&ch&ch&ch&c(/c(.)h2)&1 C6H4CH3 !c(#1)h&ch&ch&ch&ch&c(/ch3)&1 C6H4OHCO !oh/c(#1)&ch&ch&ch&ch&c(/c(.)//o)&1 HOC6H4CH2OO !oh/c(#1)&ch&ch&ch&ch&c(/ch2/o/o(.))&1 OC6H4CH3 !o(.)/c(#1)&ch&ch&ch&ch&c(/ch3)&1 HOC6H4CH2 !oh/c(#1)&ch&ch&ch&ch&c(/c(.)h2)&1 C6H5CO !c(#1)h&ch&ch&ch&ch&c(/o(.))&1 C6H5CHOH !c(#1)h&ch&ch&ch&ch&c(/c(.)h/oh)&1 C6H5CH2O !c(#1)h&ch&ch&ch&ch&c(/ch2/o(.))&1 HOC6H4CH2O !oh/c(#1)&ch&ch&ch&ch&c(/ch2/o(.))&1 C6H5CH2OO !c(#1)h&ch&ch&ch&ch&c(/ch2/o/o(.))&1 C8H9# !c(#1)h&ch&ch&ch&ch&c(/c(.)h2/ch2)&1 C8H9#-1 !c(#1)h&ch&ch&ch&ch&c(/ch2/c(.)h2)&1 C6H5C2H2 !c(#1)h&ch&ch&ch&ch&c(/ch//c(.)h)&1 C14H13# !bibenzyl -H !MECHANISM OF CYCLOPENTENE! C5H8-12 !ch2//c//ch/ch2/ch3 C5H7# !.c(#1)h/ch2/ch//ch/ch2/1 C5H7#Y !c(#1)h2/c(.)h/ch//ch/ch2/1 C5H7#V !c(#1)h2/ch2/c(.)//ch/ch2/1 C5H7-1s !ch(.)//ch/ch2/ch//ch2 C5H7-2t !ch2//ch/ch2/c(.)//ch2 C5H7-4t !ch3/c(.)//ch/ch//ch2 C5H7-3t !ch3/ch//c(.)/ch//ch2 C5H7-5p !ch2(.)/ch2/ch2/c///ch C5H7-12-5p !ch2(.)/ch2/ch//c//ch2 C5H9# !.c(#1)h/ch2/ch2/ch2/ch2/1 C5H9 !(.)ch2/ch2/ch2/ch//ch2 RMCP1 !c(#1)h(.)/ch2/ch//ch/ch(/ch3)/1 RMCP2 !c(#1)h2/ch2/ch//ch/ch(/ch2(.))/1 RMCPY1 !c(#1)h2/ch(.)/ch//ch/ch(/ch3)/1 RMCPY2 !c(#1)h2/ch2/ch//ch/c(.)(/ch3)/1 RMCPD !c(#1)h//ch/ch//ch/ch(/ch2(.))/1 RMCPDY !c(#1)h//ch/ch//ch/c(.)(/ch3)/1 !*Especes ajoutées*! !mfC5H5C2H2 !c(#1)h//ch/ch//ch/c(/ch//c(.)h)&1 !C5H4CCH2 !c(#1)h//ch/ch//ch/c(//c//ch2)/1 !C5H5CCH !c(#1)h//ch/ch//ch/ch(/c///ch)/1 C6H5COCH3 !C6H5x/CO/CH3 C8H9#OOH !C6H5#ch(/ooh)/ch3 ! c(#1)h&ch&ch&ch&ch&c(/ch(/o/o/h)/ch3)&1 C8H9#O !C6H5#ch(/o(.))/ch3 !c(#1)h&ch&ch&ch&ch&c(/ch(/o(.))/ch3)&1 OOC6H4CH3 !o(.)/o/c(#1)&ch&ch&ch&ch&c(/ch3)&1 C6H5OCH2C6H5 !c(#1)h&ch&ch&ch&ch&c(/o/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 TolOCH2C6H5 !ch3/c(#1)&ch&ch&ch&ch&c(/o/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 PhenolCH2bz !h/o/c(#1)&ch&ch&ch&ch&c(/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 PhenolC2H4bz !h/o/c(#1)&ch&ch&ch&ch&c(/ch2/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 CH3bzOHCH2bz !h/o/c(#1)&ch&ch&c(/ch3)&ch&c(/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 Benzaldtol !c(#1)h&ch&ch&ch&ch&c(/c(//o)/o/c(#2)&ch&ch&c(/ch3)&ch&ch&2)&1 HOC6H4CHO !h/o/c(#1)&ch&ch&ch&c(/ch//o)&ch&1 C6H5C4H7 !c(#1)h&ch&ch&ch&ch&c(/ch2/ch2/ch//ch2)&1 naphthalene benzofuran C8H8O# ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch2/ch2/2 C8H7O# ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch(.)/ch2/2 C8H7O#-1 ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch2/ch(.)/2 naphthyl indenyl indene cumene CH3styre C9H11#-1 C2H3C6H4CH2 phenanthrene C6H5CH2CHO !OLIVE fulvene DCPD1 DCPD2 DCPD3 DCPD4 ACPD ECPD R1DCPD R2DCPD R3DCPD R4DCPD R5DCPD R6DCPD DCPDD R1ECPD R2ECPD R3ECPD R4ECPD R1ACPD R2ACPD R3ACPD R1IND MeIndene R1MeInd R2MeInd R3MeInd C6H10Z2 M1CPD M2CPD R1MCPD R2MCPD R3MCPD R4MCPD DMCPD R1DMCPD ! ! ! END THERMO ALL 300.000 1000.000 5000.000 !especes excitees! OHE C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 5.17400E+04 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 5.17400E+04 1.19670E+00 4 CHE C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.10500000E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10500000E+06 0.03331588E+02 4 !*Especes ajoutées*! C6H5OOH mf-burcat T03/06C 6.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.61396041E+01 2.08447848E-02-7.64070773E-06 1.24667046E-09-7.51132000E-14 2 -7.68952573E+03-5.95754960E+01 2.63159057E-01 4.23800271E-02 3.05412431E-05 3 -8.13196326E-08 3.86504418E-11-2.41155401E+03 2.73095957E+01-3.22058666E+02 4 C5H4CCH2 cbd-qb3 pag C 7H 6 0 0G 300.000 5000.000 1396.000 1 1.68121948E+01 1.68679712E-02-5.85620989E-06 9.18454953E-10-5.36680000E-14 2 3.60029314E+04-6.67439600E+01-3.88857913E+00 7.16285896E-02-6.27290636E-05 3 2.81593703E-08-5.06188863E-12 4.25632251E+04 4.21812285E+01 4 C5H5CCH cbd-qb3 pag C 7H 6 0 0G 300.000 5000.000 1397.000 1 1.68972508E+01 1.67331982E-02-5.79543147E-06 9.07443659E-10-5.29640367E-14 2 4.09232497E+04-6.70082451E+01-3.90528821E+00 7.27894554E-02-6.51288475E-05 3 2.98127578E-08-5.44054969E-12 4.74164546E+04 4.20935797E+01 4 C5H5C2H2 QB3-MF-11 C 7H 7O 0 G 0300.00 5000.00 1000.00 1 1.41364054E+01 2.38239499E-02-9.28122955E-06 1.65804186E-09-1.11439321E-13 2 5.14158755E+04-4.92894686E+01-5.87696103E+00 8.55461929E-02-7.96174009E-05 3 3.51343250E-08-5.01001292E-12 5.66076790E+04 5.24499022E+01 4 C6H5COCH3 MF THERGAS C 8H 8O 1 G 0300.00 5000.00 1000.00 1 0.17828882E+02 0.27116600E-01-0.95296928E-05 0.15572350E-08-0.97619056E-13 2 -0.21163535E+05-0.68653084E+02-0.18458074E+01 0.75013384E-01-0.46304511E-04 3 0.88066798E-08 0.11858624E-11-0.15248022E+05 0.35008129E+02 4 C8H9#OOH MF THERGAS C 8H 10O 2 G 0300.00 5000.00 1000.00 1 -0.31565318E+01 0.72488472E-01-0.31781656E-04 0.60659939E-08-0.42418182E-12 2 -0.75729609E+04 0.52722046E+02-0.80470219E+01 0.11141342E+00-0.84831234E-04 3 0.23181402E-07 0.13341983E-11-0.90922773E+04 0.67959465E+02 4 C8H9#O MF THERGAS C 8H 9O 1 G 0300.00 5000.00 1000.00 1 -0.26841152E+01 0.63683085E-01-0.26554239E-04 0.48910964E-08-0.33337355E-12 2 0.11209342E+05 0.45193958E+02-0.10515040E+02 0.10946906E+00-0.87473454E-04 3 0.28099876E-07-0.67344112E-12 0.10719505E+05 0.76310471E+02 4 C6H5OCH2C6H5 MF THERGAS C 13H 12O 1 G 0300.00 5000.00 1000.00 1 -0.63886577E+00 0.89705884E-01-0.38932521E-04 0.73697382E-08-0.51188193E-12 2 0.89398828E+03 0.37745117E+02-0.13924475E+02 0.14704998E+00-0.10288922E-03 3 0.23434016E-07 0.31243096E-11 0.20831367E+04 0.97889290E+02 4 TolOCH2C6H5 MF THERGAS C 14H 14O 1 G 0300.00 5000.00 1000.00 1 0.73168926E+01 0.84610440E-01-0.34892913E-04 0.63693735E-08-0.43093716E-12 2 -0.61409961E+04-0.40394058E+01-0.13099327E+02 0.15216646E+00-0.98755765E-04 3 0.17854818E-07 0.46560819E-11-0.21039302E+04 0.96266014E+02 4 PhenolCH2bz MF THERGAS C 13H 12O 1 G 0300.00 5000.00 1000.00 1 0.53753876E+02 0.18723633E-02-0.61383815E-07-0.23911903E-11 0.33685039E-15 2 -0.25817414E+05-0.26792435E+03-0.65297952E+01 0.11671037E+00-0.62773179E-04 3 0.69906072E-08 0.11599543E-11-0.40289893E+04 0.62397514E+02 4 PhenolC2H4bz MF THERGAS C 14H 14O 1 G 0300.00 5000.00 1000.00 1 0.59948162E+02 0.26446667E-02-0.13923673E-06 0.49298747E-11-0.12657805E-15 2 -0.31173285E+05-0.29929779E+03-0.44142666E+01 0.12597758E+00-0.69533759E-04 3 0.10197517E-07 0.23010318E-12-0.79399980E+04 0.53211372E+02 4 CH3bzOHCH2bz MF THERGAS C 14H 15O 1 G 0300.00 5000.00 1000.00 1 0.80085793E+01 0.81080563E-01-0.32634987E-04 0.58541256E-08-0.39108004E-12 2 -0.10935330E+05-0.76485977E+01-0.99764366E+01 0.14664446E+00-0.10324772E-03 3 0.27777155E-07 0.59959589E-12-0.78735742E+04 0.78774628E+02 4 Benzaldtol MF THERGAS C 14H 12O 2 G 0300.00 5000.00 1000.00 1 0.23387709E+02 0.53010050E-01-0.19097548E-04 0.31647776E-08-0.19974926E-12 2 -0.33023887E+05-0.90250610E+02-0.99071035E+01 0.13826986E+00-0.85146399E-04 3 0.12299934E-07 0.46802280E-11-0.23602482E+05 0.83241371E+02 4 HOC6H4CHO MF THERGAS C 7H 6O 2 G 0300.00 5000.00 1000.00 1 0.26187965E+02 0.12539596E-01-0.39235060E-05 0.59002020E-09-0.34898333E-13 2 -0.37664734E+05-0.11374477E+03-0.24476035E+01 0.74593887E-01-0.45657820E-04 3 0.78774445E-08 0.98480870E-12-0.28170668E+05 0.40191536E+02 4 C6H5C4H7 MF THERGAS C 10H 12O 0 G 0300.00 5000.00 1000.00 1 0.21914558E+02 0.33905298E-01-0.11222520E-04 0.17528664E-08-0.10622979E-12 2 0.29861094E+04-0.88769554E+02-0.40086384E+01 0.94950438E-01-0.55835400E-04 3 0.91944425E-08 0.19153808E-11 0.10992979E+05 0.48576912E+02 4 naphthalene MF BURCAT C 10H 8 0 0G 200.000 6000.000 1000. 1 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 A2C2H 0C 12H 8O 0 G 0200.00 6000.00 1 !Slavinskaya09 2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13 2 3.49196941E+04-1.00594596E+02-2.59169367E+00 8.63306190E-02-1.76590976E-05 3 -5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4.55914299E+04 4 A2CH3 0C 11H 10O 0 G 0200.00 6000.00 1 !Slavinskaya09 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 4 A2CH2 0C 11H 9O 0 G 0200.00 6000.00 1 !Slavinskaya09 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 4 phenanthrene 0C 14H 10O 0 G 0200.00 6000.00 1 !Slavinskaya09 0.26602474E+02 0.39769744E-01-0.14572026E-04 0.23843296E-08-0.14409548E-12 2 0.12132838E+05-0.12266672E+03-0.33646717E+01 0.85073271E-01 0.37531110E-04 3 -0.12664499E-06 0.61445705E-10 0.22019878E+05 0.40596218E+02 0.24908263E+05 4 A2R5 0C 12H 8O 0 G 0300.00 5000.00 1!Slavinskaya09,Burcat 2007 1.93183637E+01 3.90205238E-02-1.63352587E-05 3.10041991E-09-2.19199281E-13 2 2.15445149E+04-8.32372261E+01-2.81264181E+00 7.04681002E-02 3.15341955E-05 3 -1.05176189E-07 5.08713845E-11 2.88462829E+04 3.75755975E+01 3.12345526E+04 4 indenyl 0C 9H 7O 0 G 300.000 5000.000 1000. 1 1.59706473E+01 2.86651352E-02-1.12949950E-05 2.03414690E-09-1.37519923E-13 2 2.48192174E+04-6.29027317E+01-8.19315997E+00 9.69513671E-02-7.78644905E-05 3 2.41142048E-08 1.64713468E-13 3.14272288E+04 6.15513565E+01 4 naphthyl 0C 10H 7O 0 G 200.000 6000.000 1000. 1 !Base burcat! 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 -9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4 C8H7O#-1 THERGAS 0C 8H 7O 1 G 0300.00 5000.00 1000.00 1 0.36577377E+01 0.48040181E-01-0.19457286E-04 0.35114045E-08-0.23589068E-12 2 0.52084609E+04-0.30909843E+01-0.60815744E+01 0.89198485E-01-0.67060450E-04 3 0.19099829E-07 0.30027036E-12 0.62320034E+04 0.41498894E+02 4 benzofuran BURCAT 0C 8H 6O 1 G 200.000 6000.00 1000.00 1 1.61267559E+01 2.42942790E-02-8.82919089E-06 1.43722155E-09-8.65592465E-14 2 -5.74867958E+03-6.40564836E+01-7.85221476E-01 3.96432449E-02 5.69751746E-05 3 -1.14831806E-07 5.19411145E-11 2.15748538E+02 3.02655928E+01 4 C8H8O# FOURNET 0C 8H 8O 1 G 0300.00 5000.00 1000.00 1 1.50839842E+01 3.25092066E-02-1.28403261E-05 2.31578474E-09-1.56702946E-13 2 -1.33912799E+04-5.85151857E+01-5.96220908E+00 8.15010579E-02-3.93920844E-05 3 -1.07682941E-08 1.14611472E-11-7.06811930E+03 5.25774976E+01 4 C8H7O# THERGAS 0C 8H 7O 1 G 0300.00 5000.00 1000.00 1 0.39498155E+01 0.47736809E-01-0.19333373E-04 0.34884815E-08-0.23430105E-12 2 0.10867305E+05-0.46506844E+01-0.64320035E+01 0.91989711E-01-0.72167728E-04 3 0.22816783E-07-0.66101562E-12 0.11987392E+05 0.42892570E+02 4 indene 0C 9H 8O 0 G 300.000 5000.000 1000.00 1 1.53776039E+01 3.21363915E-02-1.26700376E-05 2.28233298E-09-1.54312315E-13 2 1.08872191E+04-6.10238903E+01-7.49357917E+00 9.07281156E-02-5.76486055E-05 3 4.69816415E-09 6.61632944E-12 1.74727480E+04 5.83347582E+01 4 OOC6H4CH3 FAUX 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 !attention thermo fausse 1.53776039E+01 3.21363915E-02-1.26700376E-05 2.28233298E-09-1.54312315E-13 2 1.08872191E+04-6.10238903E+01-7.49357917E+00 9.07281156E-02-5.76486055E-05 3 4.69816415E-09 6.61632944E-12 1.74727480E+04 5.83347582E+01 4 cumene 0C 9H 12O 0 G 0300.00 5000.00 1000.00 1 0.16221073E+02 0.39657544E-01-0.14122924E-04 0.23296629E-08-0.14701162E-12 2 -0.77848418E+04-0.61098145E+02-0.52103133E+01 0.95287584E-01-0.59495935E-04 3 0.11685747E-07 0.16412634E-11-0.17408159E+04 0.50435326E+02 4 C9H11#-1 0C 9H 11O 0G 0300.00 5000.00 1000.00 1 0.18773472E+02 0.32017492E-01-0.10167760E-04 0.15489963E-08-0.92642365E-13 2 0.15833068E+05-0.71929497E+02-0.61953192E+01 0.10511646E+00-0.89499430E-04 3 0.40374015E-07-0.77179487E-11 0.22515070E+05 0.56080315E+02 4 CH3styre 0C 9H 10O 0G 0300.00 5000.00 1000.00 1 ! KINGAS -0.64905424E+01 0.74284628E-01-0.32960350E-04 0.63375678E-08-0.44518054E-12 2 0.15234238E+05 0.65877571E+02-0.45196443E+01 0.92458449E-01-0.64155669E-04 3 0.13829308E-07 0.29229772E-11 0.12028299E+05 0.46347641E+02 4 C2H3C6H4CH2 0C 9H 9O 0 G 0300.00 5000.00 1000.00 1 1.70648122E+01 3.28892095E-02-1.28323249E-05 2.29479720E-09-1.54348164E-13 2 2.48599234E+04-6.61223497E+01-5.67362805E+00 9.67482623E-02-7.49811328E-05 3 2.31114824E-08-1.30018265E-14 3.11297550E+04 5.11628285E+01 4 C6H5CH2CHO roda 0C 8H 8O 1 G 0300.00 5000.00 1000.00 1 0.36780437E+02-0.43310081E-02 0.48277348E-05-0.12297610E-08 0.10114482E-12 2 -0.21796547E+05-0.17331140E+03 0.40768035E-01 0.61660051E-01-0.23909257E-04 3 -0.23290552E-08 0.82279073E-12-0.83429141E+04 0.29040709E+02 4 C6H5CH2CO C 8H 7O 1G 0300.00 5000.00 1000.00 1 0.83566151E+01 0.37099533E-01-0.13471239E-04 0.22472100E-08-0.14262159E-12 2 0.74995391E+04-0.11978180E+02-0.41511149E+01 0.78861803E-01-0.59583464E-04 3 0.21248246E-07-0.23159872E-11 0.10181288E+05 0.49925659E+02 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1000.00 1 5.20269E+00 3.07820E-03 -8.47786E-07 1.14867E-10 -6.24436E-15 2 -1.81737E+04 -2.81106E+00 2.79724E+00 9.30806E-03 -3.27081E-06 3 -3.91853E-09 2.63341E-12 -1.75951E+04 9.47142E+00 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1000.00 1 1.61991E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.00748E+04 9.98982E+00 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO MF-2011 C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.4432197E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.41114E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.27626E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.58917E+04 6.60656E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1000.00 1 2.73827E+00 6.09914E-03 -2.81755E-06 5.57282E-10 -3.99470E-14 2 -4.82637E+04 8.67355E+00 2.67844E+00 6.31159E-03 1.20975E-06 3 -7.46647E-09 3.79399E-12 -4.84134E+04 8.57691E+00 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.37596E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.84341E+04 -6.12840E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2 C 2H 2O 0 G 0300.00 5000.00 1000.00 1 -0.11480273E+00 0.13168588E-01-0.61598394E-05 0.12302701E-08-0.88870914E-13 2 0.27434125E+05 0.22531734E+02 0.23649659E+01 0.12770317E-01-0.10709240E-04 3 0.34458529E-08 0.11729334E-12 0.26074828E+05 0.72850056E+01 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1000.00 1 3.99720E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.63749E+03 1.97729E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1000.00 1 3.94109E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.10714E+04 1.96366E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.43235660E+01 0.13365114E-01-0.48470406E-05 0.80821411E-09-0.51297210E-13 2 -0.22194609E+05 0.25847168E+01 0.27601621E+01 0.11889572E-01 0.67575984E-05 3 -0.11965285E-07 0.41564356E-11-0.21409818E+05 0.12263453E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.62516E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.10498E+04 -3.61961E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.86549E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.34663E+04 -1.74646E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.87651E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.39851E+04 -9.71105E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! DONNEES THERMODYNAMIQUES SUPPLEMENTAIRES ! ! Ajout produits en C2+ C2H3CHO MF-BURCAT 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 CH2CHCO MF-BURCAT 0C 3H 3O 1 G 0200.00 6000.00 1000.00 1 7.69322269E+00 9.37928910E-03-3.31475709E-06 5.29225760E-10-3.14360567E-14 2 8.15590313E+03-1.21011994E+01 3.13639619E+00 1.99890906E-02-7.99294937E-06 3 -4.77227085E-09 3.89527783E-12 9.50725768E+03 1.18910245E+01 1.12526174E+04 4 C3H2 0H 2C 3 0 0G 0150.00 4000.00 1000.00 1 7.67098100E+00 2.74874900E-03-4.37094300E-07-6.45559900E-11 1.66388700E-14 2 6.25972200E+04-1.23689000E+01 3.16671400E+00 2.48257200E-02-4.59163700E-05 3 4.26801900E-08-1.48215200E-11 6.35042100E+04 8.86944600E+00 4 pC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.59767880E+01 0.11326920E-01-0.39663933E-05 0.64439298E-09-0.40119577E-13 2 0.19653348E+05-0.83392105E+01 0.20619018E+01 0.20599686E-01-0.10556581E-04 3 0.13453347E-08 0.47999533E-12 0.20849322E+05 0.12362522E+02 4 aC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.61134343E+01 0.11383390E-01-0.40368400E-05 0.66247352E-09-0.41576704E-13 2 0.20362814E+05-0.97686501E+01 0.11219990E+01 0.24131576E-01-0.14620023E-04 3 0.33471641E-08 0.90883478E-13 0.21810221E+05 0.16326361E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 .50026493E+01 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -.27056152E+03 -.24723434E+01 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 .54638848E+01 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -.15629374E+05 -.62309151E+01 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H2 0C 4H 2 G 0300.00 5000.00 1000.00 1 0.58399329E+01 0.11620689E-01-0.49604905E-05 0.92780533E-09-0.63876428E-13 2 0.54842219E+05-0.61394157E+01 0.41007705E+01 0.20304346E-01-0.14845920E-04 3 0.30114733E-08 0.76815767E-12 0.54847371E+05 0.12307835E+01 4 C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 0.63549404E+01 0.15122039E-01-0.57226539E-05 0.98267505E-09-0.63638168E-13 2 0.33896547E+05-0.74671631E+01 0.15192467E+01 0.29964752E-01-0.19455949E-04 3 0.39837320E-08 0.64256348E-12 0.34997141E+05 0.16783657E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 cC4H6 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.89762735E+01 0.17455665E-01-0.63610382E-05 0.10635568E-08-0.67594429E-13 2 0.24993229E+05-0.24260162E+02-0.23888779E+00 0.39345808E-01-0.22048607E-04 3 0.29083034E-08 0.10802864E-11 0.27801746E+05 0.24447674E+02 4 C4H6-12 0C 4H 6 G 0300.00 5000.00 1000.00 1 .88417616E+01 .15843917E-01 -.53288832E-05 .83887475E-09 -.50956042E-13 2 .15358018E+05 -.21569241E+02 .13161099E+01 .32781690E-01 -.17367984E-04 3 .31549054E-08 .24441525E-12 .17789736E+05 .18652039E+02 4 C4H6-1 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.83276472E+01 0.16502315E-01-0.56312797E-05 0.89907620E-09-0.55341236E-13 2 0.16017064E+05-0.18720215E+02 0.14775175E+01 0.33041432E-01-0.18198547E-04 3 0.32913221E-08 0.41783853E-12 0.18094027E+05 0.17427605E+02 4 C4H6-2 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.86370583E+01 0.15536721E-01-0.51298857E-05 0.80030371E-09-0.48487784E-13 2 0.13426500E+05-0.21647087E+02 0.19484946E+01 0.28219169E-01-0.11815486E-04 3 0.11804417E-08 0.25265242E-12 0.15847110E+05 0.15014225E+02 4 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.93001947E+01 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -0.46649707E+04-0.24260300E+02-0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 iC4H8 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.10233544E+02 0.18412311E-01-0.59174949E-05 0.90512303E-09-0.54064721E-13 2 -0.69965908E+04-0.30797035E+02 0.87209290E+00 0.38349532E-01-0.18825667E-04 3 0.27373721E-08 0.43398726E-12-0.38566992E+04 0.19653683E+02 4 C4H7-2 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.10921891E+02 0.13126064E-01-0.32941443E-05 0.41870504E-09-0.21872210E-13 2 0.22077002E+05-0.31360878E+02 0.19835423E+01 0.31981818E-01-0.18771878E-04 3 0.81298941E-08-0.21600354E-11 0.25246555E+05 0.17230307E+02 4 C4H7-1 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.11142779E+02 0.13740587E-01-0.36293707E-05 0.48287518E-09-0.26251730E-13 2 0.19550055E+05-0.32037148E+02-0.12025269E+01 0.51008992E-01-0.50588929E-04 3 0.30729041E-07-0.82297173E-11 0.22993494E+05 0.31421394E+02 4 iC4H7 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.11691871E+02 0.13670198E-01-0.36564963E-05 0.48932586E-09-0.26619352E-13 2 0.99949473E+04-0.37487293E+02 0.24674132E+00 0.40923573E-01-0.28221659E-04 3 0.11852519E-07-0.26292226E-11 0.13681498E+05 0.23464985E+02 4 C4H7Y MF-RODA C 4H 7O 0 G 0300.00 5000.00 1000.00 1 1.12103578e+01 1.60483196e-02-5.46502292e-06 8.45941053e-10-4.89772739e-14 2 1.09041937e+04-3.55593015e+01-3.50508352e-01 4.26511243e-02-2.90979373e-05 3 1.05403914e-08-1.60059854e-12 1.49933591e+04 2.67295696e+01 4 C4H7T 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.10011821E+02 0.14649572E-01-0.39018109E-05 0.51957955E-09-0.28117023E-13 2 0.23657344E+05-0.25818012E+02 0.46288908E+00 0.38231064E-01-0.26121455E-04 3 0.10982578E-07-0.22918540E-11 0.26659072E+05 0.24750271E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 .77133317E+01 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -.19425240E+05 -.16262451E+02 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .70107722E+01 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -.25691457E+05 -.95488281E+01 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 CH3OCH3 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 .48582563E+01 .17240373E-01 -.59518788E-05 .95503494E-09 -.58825550E-13 2 -.24755031E+05 -.13852615E+01 .20368140E+01 .21299208E-01 -.51627690E-05 3 -.20305686E-08 .88250571E-12 -.23667908E+05 .14411049E+02 4 CH3OOCH3 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 .83690472E+01 .14833436E-01 -.46565133E-05 .69703088E-09 -.40832690E-13 2 -.18533230E+05 -.15578167E+02 .30638237E+01 .28614834E-01 -.24377980E-04 3 .19129631E-07 -.72663607E-11 -.16707926E+05 .12810528E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 .71674681E+01 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -.34686773E+05 -.95393562E+01 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .59975996E+01 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -.29362656E+05 -.55254784E+01 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 .87888947E+01 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -.33018367E+05 -.17819489E+02 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 iC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 1.13140900E+01 5.01441400E-03-5.35044500E-07-2.82530900E-10 5.40327900E-14 2 5.18121100E+04-3.06243400E+01 6.54579900E+00 1.24247700E-02 5.60322600E-07 3 -5.63114100E-09 1.66521800E-12 5.35250300E+04-4.26408200E+00 4 nC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 0.81544113E+01 0.84533300E-02-0.22554141E-05 0.30141167E-09-0.16387794E-13 2 0.62419848E+05-0.15504528E+02 0.13556120E+01 0.32820366E-01-0.35109366E-04 3 0.20636321E-07-0.50605436E-11 0.63911547E+05 0.18002588E+02 4 tC4H4 QB3-MF-11 0C 4H 4 G 0300.00 5000.00 1000.00 1 7.49703372E+00 1.34020744E-02-5.15621106E-06 9.12500005E-10-6.08955885E-14 2 3.63792351E+04-1.40628356E+01 1.02555769E+00 3.38766031E-02-3.08808670E-05 3 1.60366734E-08-3.49048890E-12 3.80855464E+04 1.88351771E+01 4 iC4H5 QB3-MF11 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 8.22154969E+00 1.54731030E-02-5.94553320E-06 1.05135593E-09-7.01259575E-14 2 3.49969779E+04-1.75479573E+01-1.66166756E-01 4.18796377E-02-3.81388376E-05 3 1.87930486E-08-3.66766826E-12 3.71876785E+04 2.50572308E+01 4 nC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.87693729E+01 0.12676305E-01-0.35977159E-05 0.50347698E-09-0.28290782E-13 2 0.38532445E+05-0.19949425E+02-0.11109806E+01 0.46597324E-01-0.45865116E-04 3 0.23767367E-07-0.50623750E-11 0.40732270E+05 0.29018211E+02 4 C4H5-1s MF-Thergas C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.97716198E+01 0.10864492E-01-0.28474749E-05 0.37631706E-09-0.20344954E-13 2 3.41090000E+04-0.24554909E+02 0.21635287E+01 0.31185936E-01-0.23202998E-04 3 0.97914157E-08-0.17814351E-11 3.63400000E+04 0.15158150E+02 4 C4H5-1p C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10232865E+02 0.10247763E-01-0.26092084E-05 0.33654396E-09-0.17835803E-13 2 0.39862383E+05-0.26845192E+02 0.56457460E+00 0.42366933E-01-0.46984671E-04 3 0.30757263E-07-0.85065835E-11 0.42355477E+05 0.21991501E+02 4 C4H5-2 MF-Thergas C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10349156E+02 0.96846446E-02-0.23720552E-05 0.29807440E-09-0.15556389E-13 2 3.28220000E+04-0.28037483E+02 0.11140869E+01 0.37001960E-01-0.39302799E-04 3 0.27354533E-07-0.82161031E-11 3.55850000E+04 0.19935490E+02 4 C6H2 C 6H 2O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H4 C 6H 4O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H6 C 6H 6O 0 G 0300.00 5000.00 1000.00 1 1.30354E+01 1.84558E-02 -6.50404E-06 1.05888E-09 -6.58829E-14 2 3.66930E+04 -4.21936E+01 -1.37336E+00 5.44308E-02 -3.01877E-05 3 -1.98465E-09 5.08363E-12 4.07399E+04 3.29330E+01 4 lC6H8 MF-BURCAT C 6H 8O 0 G 0200.00 6000.00 1000.00 1 0.13184588E+02 0.24023820E-01-0.86729021E-05 0.14049681E-08-0.84315805E-13 2 0.11858656E+05-0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04 3 -0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05 4 C6H4# C 6H 4O 0 G 0300.00 5000.00 1000.00 1 0.13753e+02 0.14800e-01 -0.59008e-05 0.10516e-08 -0.69939e-13 2 0.37491e+05 -0.53710e+02 -0.29583e+01 0.61820e-01 -0.47172e-04 3 0.10438e-07 0.14818e-11 0.41793e+05 0.31827e+02 4 C6H6# C 6H 6O 0 G 0300.00 5000.00 1000.00 1 0.87855539E+01 0.24007780E-01-0.89817968E-05 0.15290967E-08-0.98381555E-13 2 0.52728438E+04-0.27027435E+02-0.46098137E+01 0.58742289E-01-0.36557733E-04 3 0.59800462E-08 0.16549968E-11 0.90295186E+04 0.42635956E+02 4 C6H10# C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11050500E+02 0.32594997E-01-0.12011771E-04 0.20231115E-08-0.12917893E-12 2 -0.67873379E+04-0.38301155E+02-0.64386005E+01 0.77518739E-01-0.48530113E-04 3 0.97841397E-08 0.11553521E-11-0.17844912E+04 0.52936558E+02 4 C8H10# C 8H 10O 0 G 0300.00 5000.00 1000.00 1 0.17088512E+02 0.28108800E-01-0.92846949E-05 0.14457705E-08-0.87311004E-13 2 -0.64339473E+04-0.68194397E+02-0.31023767E+01 0.72735257E-01-0.39950613E-04 3 0.66947181E-08 0.86978851E-12 0.16202747E+03 0.39996910E+02 4 C6H8# C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.14348906E+02 0.22355305E-01-0.78442017E-05 0.12768860E-08-0.79641792E-13 2 0.65331211E+04-0.55479118E+02-0.19681283E+01 0.64869180E-01-0.42724627E-04 3 0.86322496E-08 0.12262384E-11 0.11120009E+05 0.29383038E+02 4 C2H4O#3 C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.47758E+00 1.35869E-02 -5.00744E-06 8.41742E-10 -5.35809E-14 2 -8.75035E+03 -1.34619E+00 -9.24908E-01 2.64513E-02 -1.34725E-05 3 3.74058E-10 1.40310E-12 -7.13279E+03 2.71327E+01 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH C 0H 1O 1 G 0200.00 6000.00 1000.00 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4 R3OOH C 0H 1O 2 G 0300.00 5000.00 1000.00 1 0.51959782E+01 0.81757625E-03-0.68517188E-07 0.35108038E-11-0.92723883E-16 2 -0.14855469E+02-0.34269409E+01 0.14628947E+01 0.13744416E-01-0.16368369E-04 3 0.90934318E-08-0.19818082E-11 0.81195471E+03 0.15048832E+02 4 R4CH3 C 1H 3O 0 G 0300.00 5000.00 1000.00 1 1.02702E+00 9.49641E-03 -3.82860E-06 6.86498E-10 -4.57900E-14 2 1.67624E+04 1.53006E+01 2.94974E+00 5.11940E-03 -8.75334E-07 3 6.64224E-10 -5.42393E-13 1.61486E+04 5.05087E+00 4 R5CHO C 1H 1O 1 G 0300.00 5000.00 1000.00 1 0.36094091E+01 0.28745262E-02-0.98788814E-06 0.15840323E-09-0.97735176E-14 2 0.32321035E+04 0.54304714E+01 0.35340273E+01 0.20234731E-02 0.51834081E-06 3 -0.37246076E-09-0.60802857E-13 0.33738574E+04 0.62388401E+01 4 R6CH2OH C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.72615E+00 2.58400E-03 -3.43695E-07 2.58671E-11 -8.92075E-16 2 -5.93852E+03 -1.07401E+01 1.75181E+00 1.63562E-02 -2.19316E-05 3 2.01041E-08 -7.28744E-12 -4.21651E+03 1.57722E+01 4 R7CH3O C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 -8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 R8CH3OO C 1H 3O 2 G 0300.00 5000.00 1000.00 1 9.76413E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 -1.91174E+03 -2.69241E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 R9C2H C 2H 1O 0 G 0300.00 5000.00 1000.00 1 0.40437493E+01 0.36123355E-02-0.95946029E-06 0.12793372E-09-0.69526612E-14 2 0.65947961E+05 0.19703522E+01 0.17718196E+01 0.17070146E-01-0.20073590E-04 3 0.88779526E-08-0.83304159E-12 0.65840078E+05 0.11053392E+02 4 R10C2H3V C 2H 3O 0 G 0300.00 5000.00 1000.00 1 3.27253E+00 8.18550E-03 -2.26647E-06 3.09596E-10 -1.70006E-14 2 3.39897E+04 7.07663E+00 2.29441E+00 1.02693E-02 -3.45618E-06 3 3.18937E-10 6.99872E-14 3.43028E+04 1.23194E+01 4 R11C2H5 C 2H 5O 0 G 0300.00 5000.00 1000.00 1 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 R12CHCOZ C 2H 1O 1 G 0300.00 5000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 R13CH2CHO MF-BURCAT C 2H 3O 1 G 0200.00 6000.00 1000.00 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 !coefficients de CHEMKIn a haute temperature et THERGAS a basse temperature! R14CH3CO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 5.17844E+00 8.15192E-03 -2.10111E-06 2.71446E-10 -1.42897E-14 2 -5.94327E+03 -2.17361E-01 3.78076E+00 5.97858E-03 8.17510E-06 3 -8.25542E-09 1.81654E-12 -5.11877E+03 8.85731E+00 4 R15C2H5O C 2H 5O 1 G 0300.00 5000.00 1000.00 1 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 -6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 R16C2H4OOH C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.19639E+01 6.99398E-03 -1.39221E-06 1.46301E-10 -6.56315E-15 2 -1.64410E+02 -3.25611E+01 9.12805E-01 4.29306E-02 -5.09705E-05 3 3.45647E-08 -9.73011E-12 2.78459E+03 2.35878E+01 4 R17C2H5OO C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.13253E+01 8.28625E-03 -1.86203E-06 2.18209E-10 -1.07868E-14 2 -6.98659E+03 -3.29488E+01 6.72056E-01 3.62757E-02 -3.00008E-05 3 1.38479E-08 -2.84583E-12 -3.78886E+03 2.28869E+01 4 R18CH3COOO C 2H 3O 3 G 0300.00 5000.00 1000.00 1 1.10774E+01 6.59595E-03 -1.40685E-06 1.55610E-10 -7.22472E-15 2 -1.93998E+04 -2.93379E+01 -1.25738E+00 4.04124E-02 -3.66489E-05 3 1.70556E-08 -3.15366E-12 -1.58216E+04 3.48253E+01 4 R19C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 4.90850E+00 1.95492E-02 -6.09862E-06 9.08986E-10 -5.30994E-14 2 9.72711E+03 2.41566E-01 -9.97049E-01 4.22637E-02 -3.67683E-05 3 1.83985E-08 -3.66617E-12 1.08489E+04 2.87294E+01 4 R20C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 7.04485E+00 2.53221E-02 -8.04531E-06 1.21383E-09 -7.14512E-14 2 5.52642E+03 -9.13080E+00 -5.06119E-01 5.07221E-02 -3.74398E-05 3 1.45966E-08 -1.90079E-12 7.19571E+03 2.83231E+01 4 C3H3 C 3H 3O 0 G 0300.00 5000.00 1000.00 1 0.78096647E+01 0.56143333E-02-0.12791088E-05 0.15269974E-09-0.77161059E-14 2 0.38026500E+05-0.16579403E+02 0.19126261E+01 0.23730382E-01-0.23743514E-04 3 0.13903455E-07-0.35110623E-11 0.39616629E+05 0.13564302E+02 4 sC3H5 H 5C 3 0 0G 0300.00 4000.00 1000.00 1 0.78482885E+01 0.95748352E-02-0.23817731E-05 0.30328015E-09-0.16003082E-13 2 0.28245344E+05-0.16577957E+02 0.37793621E+00 0.30234547E-01-0.27463551E-04 3 0.17104586E-07-0.49195583E-11 0.30526816E+05 0.22532042E+02 4 tC3H5 H 5C 3 0 0G 0300.00 4000.00 1000.00 1 .72541046E+01 .99584209E-02 -.24557530E-05 .30540118E-09 -.15559321E-13 2 .27536686E+05 -.12778450E+02 .12173898E+01 .24343655E-01 -.17027147E-04 3 .90219592E-08 -.24957287E-11 .29554811E+05 .19536684E+02 4 C3H5Y MF-RODA C 3H 5O 0 G 0300.00 5000.00 1000.00 1 8.45883958e+00 1.12695483e-02-3.83792864e-06 5.94059119e-10-3.43918030e-14 2 1.63576092e+04-2.25809450e+01-5.29131958e-01 3.34559100e-02-2.53401027e-05 3 1.02865754e-08-1.73258340e-12 1.93834226e+04 2.53067131e+01 4 iC3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 0.86707764E+01 0.13424351E-01-0.35232911E-05 0.46288709E-09-0.24745097E-13 2 0.71732666E+04-0.21719482E+02 0.43604645E+00 0.33385802E-01-0.21641390E-04 3 0.82326741E-08-0.13815982E-11 0.97955605E+04 0.22010902E+02 4 lC6H5 C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15886463E+02 0.10358742E-01-0.26210487E-05 0.33680408E-09-0.17818234E-13 2 0.64264773E+05-0.56288445E+02-0.65283889E+00 0.60272861E-01-0.56178018E-04 3 0.24491065E-07-0.39886753E-11 0.68454945E+05 0.27766666E+02 4 lC6H7 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16082298E+02 0.14652845E-01-0.39246302E-05 0.52668248E-09-0.28757744E-13 2 0.42251578E+05-0.57395111E+02-0.18988532E+01 0.69014795E-01-0.62372797E-04 3 0.26989447E-07-0.44227855E-11 0.46797590E+05 0.33954002E+02 4 lC6H9 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14508e+02 0.24775e-01 -0.80467e-05 0.12386e-08 -0.74237e-13 2 0.31903e+04 -0.48266e+02 -0.80809e+00 0.60717e-01 -0.34400e-04 3 0.59037e-08 0.96824e-12 0.79454e+04 0.32955e+02 4 C6H5# C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.10562999E+02 0.17326031E-01-0.53726535E-05 0.80094376E-09-0.46991735E-13 2 0.35612875E+05-0.33390987E+02-0.35054851E+01 0.51216062E-01-0.28497903E-04 3 0.13292909E-08 0.27157382E-11 0.39760125E+05 0.40596451E+02 4 C6H7# C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16160069E+02 0.16076842E-01-0.46392893E-05 0.65612432E-09-0.37083770E-13 2 0.16631279E+05-0.63074673E+02-0.11001967E+01 0.60652319E-01-0.41787876E-04 3 0.99168647E-08 0.52658436E-12 0.21558750E+05 0.26926006E+02 4 C6H9Z# C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13230055E+02 0.25476102E-01-0.82115375E-05 0.12589454E-08-0.75337733E-13 2 0.31776328E+04-0.47774246E+02-0.56114020E+01 0.73584810E-01-0.48274313E-04 3 0.11749711E-07 0.21426784E-12 0.86383809E+04 0.50731293E+02 4 cC3H6 0C 3H 6O 0G 0300.00 5000.00 1000.00 1 0.46943588E+01 0.19042941E-01-0.70509145E-05 0.11923079E-08-0.76385580E-13 2 0.36225312E+04-0.50023651E+01-0.31540399E+01 0.39798610E-01-0.23675864E-04 3 0.36800376E-08 0.11306161E-11 0.57714116E+04 0.35638264E+02 4 cC3H4 0C 3H 4O 0G 0300.00 5000.00 1000.00 1 0.65029650E+01 0.11103593E-01-0.39504939E-05 0.64919903E-09-0.40751084E-13 2 0.30256143E+05-0.12088860E+02 0.13029232E+01 0.22985363E-01-0.11988642E-04 3 0.13175647E-08 0.63520624E-12 0.31892398E+05 0.15577282E+02 4 cC3H3 0C 3H 3O 0G 0300.00 5000.00 1000.00 1 0.81922007E+01 0.54351720E-02-0.12350339E-05 0.14621292E-09-0.72950696E-14 2 0.49300547E+05-0.18844524E+02 0.18505306E+01 0.23016062E-01-0.21012138E-04 3 0.11653677E-07-0.29743033E-11 0.51160676E+05 0.14175776E+02 4 C5H9Y C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.13169188E+02 0.19727064E-01-0.56167714E-05 0.78845036E-09-0.44429819E-13 2 0.70985156E+04-0.43151443E+02-0.78324392E-01 0.51707026E-01-0.33749246E-04 3 0.12455757E-07-0.23120414E-11 0.11270233E+05 0.27123213E+02 4 C5H8 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.11670992E+02 0.23878116E-01-0.88798688E-05 0.15070004E-08-0.96833511E-13 2 0.29606875E+04-0.38388065E+02 0.36735153E+01 0.31901374E-01-0.40754057E-05 3 -0.44839923E-08 0.10373115E-11 0.66159673E+04 0.81445122E+01 4 iC5H9 C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.14801226E+02 0.19409005E-01-0.56848889E-05 0.81174234E-09-0.46132274E-13 2 0.14246453E+05-0.50913551E+02-0.52360737E+00 0.64075984E-01-0.58179972E-04 3 0.31737468E-07-0.78203676E-11 0.18559572E+05 0.28162197E+02 4 iC5H8 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.10759669E+02 0.22370014E-01-0.77185096E-05 0.12409445E-08-0.76699931E-13 2 0.42152129E+04-0.31530663E+02-0.29550350E+00 0.53058356E-01-0.34172506E-04 3 0.68792683E-08 0.10842018E-11 0.71024492E+04 0.25204750E+02 4 C5H7Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.14042417E+02 0.17409818E-01-0.55104351E-05 0.83452856E-09-0.49549771E-13 2 0.17833342E+05-0.50957664E+02 0.23821380E+01 0.38972169E-01-0.21452441E-04 3 0.10172762E-07-0.33551931E-11 0.22353016E+05 0.13711008E+02 4 iC5H7Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12553609E+02 0.16907623E-01-0.49724572E-05 0.71237360E-09-0.40593282E-13 2 0.19840184E+05-0.41390175E+02-0.93005651E+00 0.55704635E-01-0.43736953E-04 3 0.16151073E-07-0.20300196E-11 0.23385055E+05 0.27688049E+02 4 C5H10 C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.12413622E+02 0.24179598E-01-0.78829889E-05 0.12169197E-08-0.73090697E-13 2 -0.86846465E+04-0.39354607E+02-0.37743804E+00 0.52917615E-01-0.27352471E-04 3 0.35076957E-08 0.11387614E-11-0.45878291E+04 0.28933079E+02 4 iC5H10 C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.12453186E+02 0.26599029E-01-0.93296321E-05 0.15186222E-08-0.94735763E-13 2 -0.94587070E+04-0.41043900E+02 0.29573795E+00 0.55393700E-01-0.30924344E-04 3 0.57856693E-08 0.57254977E-12-0.57005742E+04 0.23350286E+02 4 C5H6# MF-Burcat C 5H 6O 0 G 0300.00 5000.00 1000.00 1 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16152485E+05 4 iC5H9Y C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.12680129E+02 0.22156179E-01-0.68006971E-05 0.10050097E-08-0.58529800E-13 2 0.53084492E+04-0.41084785E+02 0.25287175E+01 0.42894527E-01-0.17673357E-04 3 -0.48191739E-09 0.17288109E-11 0.87291729E+04 0.13785473E+02 4 C4H7V C 4H 7O 0 G 0300.00 5000.00 1000.00 1 0.10684196E+02 0.14119416E-01-0.37387376E-05 0.49625826E-09-0.26821481E-13 2 0.24685330E+05-0.30063858E+02-0.39830261E+00 0.44143617E-01-0.36502337E-04 3 0.18969859E-07-0.46769325E-11 0.27988551E+05 0.27853588E+02 4 !MECHANISM OF BENZENE C4H4O MF-BURCAT C 4H 4O 1 G 200.000 6000.00 1000.00 1 9.74850463E+00 1.37125055E-02-5.05430099E-06 8.25446463E-10-4.97385204E-14 2 -1.55172564E+03-2.40662801E+01 2.45069796E+00 2.60086795E-02 1.37550849E-06 3 -2.17962924E-08 1.11438235E-11 8.71446510E+02 1.55762929E+01 2.73246650E+03 4 lC5H6 0C 5H 6 G 0300.00 5000.00 1000.00 1 0.11761186E+02 0.15722809E-01-0.52564237E-05 0.82627116E-09-0.50267011E-13 2 0.25725818E+05-0.36669983E+02 0.60132211E+00 0.43948915E-01-0.28333196E-04 3 0.64557306E-08 0.31841822E-12 0.28983785E+05 0.21763247E+02 4 C5H4O# QB3-MF11 0C 5H 4O 1 G 200.00 6000.00 1000.00 1 1.05616223E+01 1.65688053E-02-6.50792182E-06 1.16944508E-09-7.89367301E-14 2 2.66892704E+03-3.16898268E+01-3.39466227E+00 5.80284554E-02-5.15465249E-05 3 2.11860929E-08-2.59810174E-12 6.39558887E+03 3.97191546E+01 4 C5H5OH# MF-BURCAT 0C 5H 6O 1 G 0200.00 6000.00 1000.00 1 1.16115218E+01 1.91901010E-02-6.83602335E-06 1.09795484E-09-6.55125692E-14 2 -5.69452475E+03-3.68452441E+01 2.28105979E+00 1.72605889E-02 6.60492754E-05 3 -1.06481809E-07 4.58889262E-11-1.99035320E+03 1.74654781E+01-1.48297975E+02 4 C6H5OH# 0C 6H 6O 1G 0300.00 5000.00 1000.00 1 0.12198475E+02 0.22610646E-01-0.81984381E-05 0.13655722E-08-0.86539086E-13 2 -0.17240379E+05-0.40546387E+02-0.31016734E+01 0.64650230E-01-0.44300436E-04 3 0.92729806E-08 0.13425882E-11-0.13188701E+05 0.38161629E+02 4 OC6H4O QB3-MF11 0C 6H 4O 2G 0300.00 5000.00 1000.00 1 1.37660136E+01 1.95880964E-02-7.79038350E-06 1.41185019E-09-9.58706111E-14 2 -1.97017996E+04-4.68450500E+01-1.90967029E+00 6.27551691E-02-4.91753623E-05 3 1.54812327E-08-3.20924555E-13-1.53029253E+04 3.43114316E+01 4 C6H5CHO 0C 7H 6O 1 G 0300.00 5000.00 1000.00 1 0.27822605E+02 0.62637692E-02-0.14661670E-05 0.18006827E-09-0.93566283E-14 2 -0.15845393E+05-0.12738686E+03-0.34431257E+01 0.66832952E-01-0.34990375E-04 3 0.32432945E-08 0.11444751E-11-0.46860913E+04 0.43472546E+02 4 toluene 0C 7H 8O 0G 0300.00 5000.00 1000.00 1 0.11904304E+02 0.28934540E-01-0.10644716E-04 0.17906390E-08-0.11423150E-12 2 -0.34422266E+03-0.41137535E+02-0.48577561E+01 0.70124537E-01-0.43211745E-04 3 0.92291188E-08 0.55434552E-12 0.46851802E+04 0.47097549E+02 4 C6H5#C2H MF-BURCAT C 8H 6O 0 G 0200.00 6000.00 1000.00 1 1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2 3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3 2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4 etC6H5 0C 8H 10O 0G 0300.00 5000.00 1000.00 1 0.15652943E+02 0.31103252E-01-0.10768533E-04 0.17365137E-08-0.10760791E-12 2 -0.42719316E+04-0.59025787E+02-0.44416370E+01 0.80284387E-01-0.48162310E-04 3 0.81840819E-08 0.17228618E-11 0.17186896E+04 0.46691605E+02 4 styrene 0C 8H 8O 0G 0300.00 5000.00 1000.00 1 0.14527099E+02 0.28132908E-01-0.10051117E-04 0.16562113E-08-0.10413746E-12 2 0.10674016E+05-0.52857262E+02-0.36050019E+01 0.74985504E-01-0.48912687E-04 3 0.10911444E-07 0.75314467E-12 0.15848407E+05 0.41673645E+02 4 C6H5C3H3 0C 9H 8O 0G 0300.00 5000.00 1000.00 1 0.36883018E+02-0.39229947E-02 0.44785397E-05-0.11401402E-08 0.93646099E-13 2 0.19863391E+05-0.17474283E+03 0.64557141E+00 0.60461201E-01-0.21301958E-04 3 -0.50708819E-08 0.17910624E-11 0.33145441E+05 0.24968544E+02 4 C10H10# MF-BURCAT 0C 10H 10O 0G 0200.00 6000.00 1000.00 1 1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2 2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04 4 biphenyl C 12H 10O 0 G 0300.00 5000.00 1000.00 1 0.19666628E+02 0.41563164E-01-0.15394864E-04 0.26053102E-08-0.16707561E-12 2 0.12096543E+05-0.81842010E+02-0.89908199E+01 0.11787912E+00-0.79417921E-04 3 0.16613194E-07 0.21431708E-11 0.19973012E+05 0.66565338E+02 4 !C5H5# MF-BURCAT 0C 5H 5 G 0300.00 5000.00 1000.00 1 ! H = 65.3 ! 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 ! 2.80714257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 !-9.02286424E-08 3.98154820E-11 3.13030941E+04 2.00912008E+01 3.17479394E+04 4 C5H5# 0C 5.H 5. 0. 0.G 200.000 6000.000 1000. 1!Burcat 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 lC5H5 0C 5H 5 G 0300.00 5000.00 1000.00 1 0.13520258E+02 0.10585500E-01-0.27975798E-05 0.36991940E-09-0.19891141E-13 2 0.40809430E+05-0.46036358E+02-0.53843528E+00 0.49960259E-01-0.43163076E-04 3 0.18573136E-07-0.31771872E-11 0.44716559E+05 0.26607235E+02 4 C5H3O# QB3-MF-11 H 3C 5O 1 0G 300.00 5000.00 1000.00 1 1.06891340E+01 1.37493901E-02-5.44175193E-06 9.83039530E-10-6.66050286E-14 2 3.59108275E+04-3.06054496E+01-2.29545540E+00 5.35720933E-02-5.14929574E-05 3 2.42902334E-08-4.19455694E-12 3.93224094E+04 3.55416636E+01 4 C5H5O# MF-BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2 2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3 -8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4 C5H4OH# MF-BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 1.32735713E+01 1.53094185E-02-5.50115205E-06 8.88634759E-10-5.32324947E-14 2 2.27075873E+03-4.54766674E+01-1.74078500E+00 5.05423476E-02-1.59658908E-05 3 -2.73894335E-08 1.84710017E-11 6.52156699E+03 3.30332364E+01 8.06253742E+03 4 C6H5O# C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13414198E+02 0.16568124E-01-0.49319242E-05 0.71277612E-09-0.40864390E-13 2 -0.22550586E+03-0.46381676E+02-0.33557405E+01 0.61883949E-01-0.43446184E-04 3 0.92753298E-08 0.13507817E-11 0.43056396E+04 0.40200157E+02 4 C6H4OH# 0C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13779563E+02 0.16367508E-01-0.48971697E-05 0.71227574E-09-0.41120438E-13 2 0.11955674E+05-0.47630394E+02-0.19387069E+01 0.56718133E-01-0.35267523E-04 3 0.36526806E-08 0.27459495E-11 0.16329568E+05 0.34105225E+02 4 C6H5O2 MF-BURCAT 0C 6H 5O 2G 0200.00 6000.00 1000.00 1 1.53210095E+01 1.90635836E-02-6.90890063E-06 1.12266384E-09-6.75533163E-14 2 1.01192586E+04-5.54641890E+01 6.21315217E-01 3.87686270E-02 2.99476833E-05 3 -7.77124708E-08 3.69056482E-11 1.49950465E+04 2.49794441E+01 1.70318713E+04 4 OC6H4OH 0C 6H 5O 2 G 0300.00 5000.00 1000.00 1 -0.28680062E+01 0.48046511E-01-0.20213529E-04 0.37413366E-08-0.25561183E-12 2 -0.14314042E+05 0.47972626E+02-0.32664216E+01 0.72835639E-01-0.57968322E-04 3 0.14403440E-07 0.23487022E-11-0.16911648E+05 0.40607937E+02 4 !MECHANISM OF TOLUENE benzyl 0C 7H 7O 0 G 0300.00 5000.00 1000.00 1 0.14451521E+02 0.22323409E-01-0.72202479E-05 0.11086372E-08-0.66355219E-13 2 0.17049973E+05-0.54730888E+02-0.47121730E+01 0.72093867E-01-0.52840940E-04 3 0.18332926E-07-0.22904658E-11 0.22674082E+05 0.45501709E+02 4 C6H4CH3 0C 7H 7O 0 G 0300.00 5000.00 1000.00 1 0.13686343E+02 0.22249535E-01-0.70373239E-05 0.10637213E-08-0.62992661E-13 2 0.28781602E+05-0.48606262E+02-0.35474486E+01 0.61160851E-01-0.31679134E-04 3 0.10949990E-08 0.28528477E-11 0.34182684E+05 0.43110756E+02 4 C6H4OHCO 0C 7H 5O 2 G 0300.00 5000.00 1000.00 1 0.26250809E+02 0.89460416E-02-0.21397943E-05 0.26367367E-09-0.13549363E-13 2 -0.19938434E+05-0.11411957E+03-0.12110838E+01 0.61665673E-01-0.25545143E-04 3 -0.63137384E-08 0.47046152E-11-0.10333853E+05 0.35576443E+02 4 HOC6H4CH2OO 0C 7H 7O 3 G 0300.00 5000.00 1000.00 1 0.11213660E+02 0.38049072E-01-0.14036586E-04 0.23677909E-08-0.15145173E-12 2 -0.12446613E+05-0.24645569E+02-0.41707492E+01 0.91290139E-01-0.70231959E-04 3 0.20282537E-07 0.22909756E-12-0.95057412E+04 0.50416073E+02 4 OC6H4CH3 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.73261833E+01 0.35739899E-01-0.13088922E-04 0.21956903E-08-0.13984673E-12 2 -0.17064180E+04-0.10470680E+02-0.36008995E+01 0.72381422E-01-0.48228336E-04 3 0.90683274E-08 0.23684448E-11 0.39322205E+03 0.43021164E+02 4 HOC6H4CH2 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.82586975E+01 0.36033109E-01-0.13515761E-04 0.23064899E-08-0.14871879E-12 2 -0.11910996E+04-0.16083267E+02-0.36051192E+01 0.79924382E-01-0.65464446E-04 3 0.24912325E-07-0.28695943E-11 0.93602649E+03 0.41097092E+02 4 C6H5CO 0C 7H 5O 1 G 0300.00 5000.00 1000.00 1 0.26774740E+02 0.46817856E-02-0.78398284E-06 0.73234342E-10-0.30958701E-14 2 0.56113867E+03-0.12106253E+03-0.22810972E+01 0.54210059E-01-0.15234797E-04 3 -0.10887473E-07 0.49300798E-11 0.11423319E+05 0.39765499E+02 4 C6H5CHOH 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 C6H5CH2O 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.10762488E+02 0.30655593E-01-0.10738148E-04 0.17451247E-08-0.10868436E-12 2 0.80504043E+04-0.30423080E+02-0.68475990E+01 0.81168644E-01-0.59274342E-04 3 0.18262895E-07-0.10218114E-11 0.12635879E+05 0.59700500E+02 4 HOC6H4CH2O 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 0.86332483E+01 0.38273387E-01-0.14289769E-04 0.24314730E-08-0.15650075E-12 2 -0.11905256E+05-0.14109512E+02-0.57563987E+01 0.88476494E-01-0.69227695E-04 3 0.22478005E-07-0.11195157E-11-0.91235498E+04 0.56115089E+02 4 C6H5CH2OO QB3-MF11 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 1.71115179E+01 2.68198282E-02-1.06205723E-05 1.91920856E-09-1.30061244E-13 2 6.71623207E+03-6.12436900E+01-2.24622429E+00 7.26022303E-02-3.67327921E-05 3 -8.74034681E-09 1.01564683E-11 1.24729027E+04 4.07042530E+01 4 C8H9# 0C 8H 9O 0 G 0300.00 5000.00 1000.00 1 0.16389204E+02 0.26334666E-01-0.81762873E-05 0.12212422E-08-0.71813351E-13 2 0.12399031E+05-0.61402687E+02-0.31032555E+01 0.73243372E-01-0.44297161E-04 3 0.92126609E-08 0.64196895E-12 0.18336816E+05 0.41555939E+02 4 C8H9#-1 0C 8H 9O 0 G 0300.00 5000.00 1000.00 1 0.17974991E+02 0.23962518E-01-0.71549252E-05 0.10375772E-08-0.59694484E-13 2 0.19424285E+05-0.69334557E+02-0.52652020E+01 0.88987760E-01-0.75449236E-04 3 0.34149732E-07-0.66695443E-11 0.25960561E+05 0.50940002E+02 4 C6H5C2H2 0C 8H 7O 0 G 0300.00 5000.00 1000.00 1 0.14594848E+02 0.23882853E-01-0.75691555E-05 0.11463872E-08-0.68014537E-13 2 0.34474055E+05-0.52785233E+02-0.18172119E+01 0.60460128E-01-0.27423970E-04 3 -0.40506389E-08 0.48146214E-11 0.39538484E+05 0.34447075E+02 4 C14H13# 0C 14H 13O 0G 0300.00 5000.00 1000.00 1 0.30027111E+02 0.38646519E-01-0.12025117E-04 0.17950720E-08-0.10530421E-12 2 0.19811254E+05-0.13240137E+03-0.80962801E+01 0.13499202E+00-0.95191011E-04 3 0.28873552E-07-0.22656774E-11 0.31146320E+05 0.67697067E+02 4 !HOC6H4CH3 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 ! 0.51022620E+01 0.44136040E-01-0.18076045E-04 0.32825180E-08-0.22121157E-12 2 !-0.18428398E+05 0.14670639E+01-0.34655142E+01 0.75982571E-01-0.51114544E-04 3 ! 0.11117235E-07 0.16274848E-11-0.17099475E+05 0.42250137E+02 4 HOC6H4CH3 BURCAT 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 !mf 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 -0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 -0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4 C6H4OHCHO 0C 7H 6O 2 G 0300.00 5000.00 1000.00 1 0.26727764E+02 0.11687560E-01-0.35472192E-05 0.52110433E-09-0.30284291E-13 2 -0.37618062E+05-0.11665517E+03-0.23217714E+01 0.73937416E-01-0.44468834E-04 3 0.69972113E-08 0.12057886E-11-0.27919160E+05 0.39755146E+02 4 C6H5CH2OH 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 0.11269509E+02 0.37149373E-01-0.14254149E-04 0.24727249E-08-0.16134546E-12 2 -0.92585859E+04-0.28077469E+02-0.40976644E+01 0.81227809E-01-0.52230549E-04 3 0.90553014E-08 0.24712715E-11-0.54439961E+04 0.50132618E+02 4 C6H5CH2OOH 0C 7H 8O 2 G 0300.00 5000.00 1000.00 1 0.11269509E+02 0.37149373E-01-0.14254149E-04 0.24727249E-08-0.16134546E-12 2 -0.92585859E+04-0.28077469E+02-0.40976644E+01 0.81227809E-01-0.52230549E-04 3 0.90553014E-08 0.24712715E-11-0.54439961E+04 0.50132618E+02 4 bibenzyl 0C 14H 14O 0 G 0300.00 5000.00 1000.00 1 0.29121008E+02 0.43893188E-01-0.14857219E-04 0.23578921E-08-0.14450298E-12 2 0.31144297E+04-0.12893396E+03-0.83961201E+01 0.13422851E+00-0.81228864E-04 3 0.11706467E-07 0.40160093E-11 0.14418531E+05 0.68919365E+02 4 stilbene 0C 14H 12O 0G 0300.00 5000.00 1000.00 1 0.27197937E+02 0.42290483E-01-0.14783480E-04 0.24010998E-08-0.14958465E-12 2 0.16200305E+05-0.11940059E+03-0.69465008E+01 0.12765117E+00-0.81015671E-04 3 0.14045111E-07 0.31788166E-11 0.26165121E+05 0.59502800E+02 4 !MECHANISM OF CYCLOPENTENE C5H8# C 5H 8O 0 G 0300.00 5000.00 1000.00 1 4.03261E+00 3.27621E-02 -1.26209E-05 2.19041E-09 -1.42696E-13 2 8.71600E+02 1.97289E-01 -4.35697E+00 5.19141E-02 -2.18869E-05 3 -3.29975E-09 3.80784E-12 3.35629E+03 4.44739E+01 4 C5H8-12 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.11842818E+02 0.20301070E-01-0.67252231E-05 0.10506498E-08-0.63661506E-13 2 0.11569117E+05-0.36193130E+02 0.63297063E+00 0.46450026E-01-0.26112299E-04 3 0.50091677E-08 0.41070825E-12 0.15082342E+05 0.23348232E+02 4 C5H7# C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10825540E+02 0.18323712E-01-0.54506027E-05 0.78902423E-09-0.45379827E-13 2 0.19849064E+05-0.35182632E+02-0.43391600E+01 0.54159645E-01-0.35500372E-04 3 0.11872011E-07-0.17570134E-11 0.24683967E+05 0.45493938E+02 4 C5H7#Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10627721E+02 0.18454375E-01-0.54704155E-05 0.78715573E-09-0.44934322E-13 2 0.13750512E+05-0.34146465E+02-0.38126223E+01 0.50147403E-01-0.27462424E-04 3 0.52330722E-08 0.23700302E-12 0.18507145E+05 0.43354416E+02 4 C5H7#V C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10180723E+02 0.18947227E-01-0.56816752E-05 0.82814189E-09-0.47904324E-13 2 0.27145736E+05-0.31853241E+02-0.35276096E+01 0.46501085E-01-0.19530247E-04 3 -0.15096520E-08 0.22831049E-11 0.31811576E+05 0.42407509E+02 4 C5H7-1s C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13535291E+02 0.14755227E-01-0.40365962E-05 0.55038296E-09-0.30397583E-13 2 0.36398219E+05-0.42910957E+02 0.10102913E+01 0.47329500E-01-0.37906382E-04 3 0.18942545E-07-0.46004975E-11 0.40241992E+05 0.22981096E+02 4 C5H7-2t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13085684E+02 0.14856261E-01-0.40114423E-05 0.53953303E-09-0.29395052E-13 2 0.35380070E+05-0.39796928E+02 0.75710320E+00 0.49347296E-01-0.45468300E-04 3 0.27554355E-07-0.77422417E-11 0.39070949E+05 0.24526548E+02 4 C5H7-4t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12619583E+02 0.14950674E-01-0.40118939E-05 0.53983290E-09-0.29568375E-13 2 0.32243912E+05-0.38948853E+02 0.75317645E+00 0.46317827E-01-0.34164801E-04 3 0.13351998E-07-0.21755779E-11 0.35703871E+05 0.22996468E+02 4 C5H7-3t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12345351E+02 0.18730117E-01-0.59229424E-05 0.89431101E-09-0.52875022E-13 2 0.31284840E+05-0.42151211E+02 0.42308807E+01 0.24457168E-01 0.41350027E-05 3 -0.84797280E-08 0.16412931E-11 0.35187812E+05 0.58466816E+01 4 C5H7-5p C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.11191008E+02 0.17708592E-01-0.51785605E-05 0.73931072E-09-0.42051235E-13 2 0.37328652E+05-0.29865883E+02 0.64615750E+00 0.53074013E-01-0.52386011E-04 3 0.31006643E-07-0.79222826E-11 0.39935824E+05 0.23094610E+02 4 C5H7-12-5p C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13726429E+02 0.14088789E-01-0.37314239E-05 0.49567744E-09-0.26822135E-13 2 0.35783562E+05-0.44248642E+02-0.24392813E+00 0.55519398E-01-0.54269291E-04 3 0.31835043E-07-0.82835900E-11 0.39701082E+05 0.27711235E+02 4 C5H9# C 5H 9O 0 G 0300.00 5000.00 1000.00 1 9.04875E+00 2.67967E-02 -8.69665E-06 1.33362E-09 -7.94803E-14 2 6.75857E+03 -2.50045E+01 -6.09849E+00 6.32478E-02 -3.48625E-05 3 3.65881E-09 2.44852E-12 1.13153E+04 5.48538E+01 4 C5H9 C 5H 9O 0 G 0300.00 5000.00 1000.00 1 1.15745E+01 2.21084E-02 -6.56228E-06 9.42188E-10 -5.35366E-14 2 1.66722E+04 -3.19960E+01 -8.85040E-01 5.90635E-02 -4.73812E-05 3 2.08979E-08 -3.67432E-12 1.99957E+04 3.17793E+01 4 MCP C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11536016E+02 0.32140490E-01-0.11846740E-04 0.19960575E-08-0.12750911E-12 2 -0.53264746E+04-0.39499451E+02-0.40796714E+01 0.67783967E-01-0.37008485E-04 3 0.59391412E-08 0.10267873E-11-0.36190686E+03 0.43704361E+02 4 RMCP1 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13873332E+02 0.24964714E-01-0.80716418E-05 0.12445720E-08-0.75006672E-13 2 0.15452842E+05-0.50558205E+02-0.37768483E+01 0.67857273E-01-0.44802000E-04 3 0.14575185E-07-0.19253230E-11 0.20937605E+05 0.42856590E+02 4 RMCP2 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14053507E+02 0.24486154E-01-0.78394123E-05 0.12010655E-08-0.72106268E-13 2 0.18341211E+05-0.50915588E+02-0.49158297E+01 0.76581188E-01-0.64536289E-04 3 0.32158336E-07-0.74590585E-11 0.23900064E+05 0.47900997E+02 4 RMCPY1 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13633660E+02 0.25172489E-01-0.81381741E-05 0.12538645E-08-0.75480082E-13 2 0.93705625E+04-0.49290154E+02-0.32480927E+01 0.63820004E-01-0.36681195E-04 3 0.78331199E-08 0.11149999E-12 0.14760687E+05 0.40709034E+02 4 RMCPY2 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13284031E+02 0.25177231E-01-0.80758009E-05 0.12374193E-08-0.74212514E-13 2 0.95473730E+04-0.47591225E+02-0.35289767E+01 0.66731751E-01-0.46315534E-04 3 0.18223426E-07-0.35650066E-11 0.14781354E+05 0.41324966E+02 4 MCPD C 6H 8O 0 G 0300.00 5000.00 1000.00 1!OLIVE 0.11055406E+02 0.26760619E-01-0.98032706E-05 0.16448022E-08-0.10477029E-12 2 0.70527422E+04-0.35929955E+02-0.35884159E+01 0.65579586E-01-0.41417687E-04 3 0.71932300E-08 0.17538306E-11 0.11066391E+05 0.39900093E+02 4 MCPD C 6H 8O 0 G 0300.00 5000.00 1000.00 1!Burcat 1.12002638E+01 2.50104924E-02-8.94914815E-06 1.44109704E-09-8.61256818E-14 2 7.66096956E+03-3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05 3 -1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04 4 !RMCPD C 6H 7O 0 G 0300.00 5000.00 1000.00 1 ! 0.11055406E+02 0.26760619E-01-0.98032706E-05 0.16448022E-08-0.10477029E-12 2 ! 0.70527422E+04-0.35929955E+02-0.35884159E+01 0.65579586E-01-0.41417687E-04 3 ! 0.71932300E-08 0.17538306E-11 0.11066391E+05 0.39900093E+02 4 RMCPD C 6H 7O 0 G 0300.00 5000.00 1000.00 1!OLIVE 0.13601056E+02 0.19112684E-01-0.58309693E-05 0.85892521E-09-0.49962787E-13 2 0.30698590E+05-0.47533340E+02-0.44133873E+01 0.74300565E-01-0.68765970E-04 3 0.33237644E-07-0.66719573E-11 0.35327145E+05 0.44048241E+02 4 !RMCPDY C 6H 7O 0 G 0300.00 5000.00 1000.00 1 ! 0.12811765E+02 0.19838616E-01-0.60877323E-05 0.90033503E-09-0.52509432E-13 2 ! 0.19245729E+05-0.43404533E+02-0.31797397E+01 0.65515146E-01-0.53103620E-04 3 ! 0.21857966E-07-0.36825083E-11 0.23557526E+05 0.38813900E+02 4 RMCPDY C 6H 7O 0 G 0300.00 5000.00 1000.00 1!OLIVE 0.12811765E+02 0.19838616E-01-0.60877323E-05 0.90033503E-09-0.52509432E-13 2 0.19245729E+05-0.43404533E+02-0.31797397E+01 0.65515146E-01-0.53103620E-04 3 0.21857966E-07-0.36825083E-11 0.23557526E+05 0.38813900E+02 4 fulvene T12/10C 6.H 6. 0. 0.G 200.000 6000.000 1000. 1 1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14 2 2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05 3 -9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04 4 DCPD1 09/15/13 THERMC 10H 10O 0 0G 300.000 5000.000 1373.000 01!calculated by hand because Thergas cannot 3.41637333E+01 2.16540828E-02-7.80269210E-06 1.25435325E-09-7.45644675E-14 2 2.05313232E+04-1.67552338E+02 5.41203979E-01 9.75245261E-02-7.15070538E-05 3 2.48659965E-08-3.33038163E-12 3.23438348E+04 1.37588569E+01 4 DCPD2 09/15/13 THERMC 10H 10O 0 0G 300.000 5000.000 1373.000 01!same as DCPD1 3.41637333E+01 2.16540828E-02-7.80269210E-06 1.25435325E-09-7.45644675E-14 2 2.05313232E+04-1.67552338E+02 5.41203979E-01 9.75245261E-02-7.15070538E-05 3 2.48659965E-08-3.33038163E-12 3.23438348E+04 1.37588569E+01 4 DCPD3 09/15/13 THERMC 10H 10O 0 0G 300.000 5000.000 1373.000 01!Same as DCPD2 3.41637333E+01 2.16540828E-02-7.80269210E-06 1.25435325E-09-7.45644675E-14 2 2.05313232E+04-1.67552338E+02 5.41203979E-01 9.75245261E-02-7.15070538E-05 3 2.48659965E-08-3.33038163E-12 3.23438348E+04 1.37588569E+01 4 DCPD4 C 10H 8 0 0G 200.000 6000.000 1000. 1!as naphthalene 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 ECPD 09/15/13 THERMC 7H 10O 0 0G 300.000 5000.000 1385.000 01 2.21035645E+01 2.33822075E-02-8.19249485E-06 1.29262470E-09-7.58451402E-14 2 -1.40225856E+02-9.75715771E+01-2.31422318E-01 7.50464514E-02-5.45225885E-05 3 2.05769596E-08-3.22356939E-12 7.73964469E+03 2.26860981E+01 4 ACPD 09/15/13 THERMC 8H 10O 0 0G 300.000 5000.000 1389.000 01 2.42023226E+01 2.40833801E-02-8.42033422E-06 1.32674493E-09-7.77740209E-14 2 1.16175126E+04-1.07692245E+02-6.74559885E-01 8.36510034E-02-6.38922082E-05 3 2.52575104E-08-4.09952308E-12 2.01500789E+04 2.54631645E+01 4 R1DCPD 09/15/13 THERMC 10H 9O 0 0G 300.000 5000.000 1373.000 01 3.38571482E+01 1.92865312E-02-6.96763834E-06 1.12204029E-09-6.67790250E-14 2 3.69605575E+04-1.63406498E+02 1.51471378E+00 9.23826801E-02-6.80018411E-05 3 2.33634636E-08-3.02943935E-12 4.82580068E+04 1.08703601E+01 4 R2DCPD C 10.H 9. 0. 0.G 200.000 6000.000 1000.000 1!Burcat 1.96879334E+01 3.20520257E-02-1.16715110E-05 1.90182471E-09-1.14603906E-13 2 1.80099777E+04-8.29833882E+01-1.21356342E+00 5.48913745E-02 5.55281159E-05 3 -1.24860759E-07 5.75105005E-11 2.52575495E+04 3.28077928E+01 4 R3DCPD C 10H 11O 0 0G 300.000 5000.000 1000.000 1!Thergas 0.20636433E+02 0.36699124E-01-0.12634788E-04 0.20344431E-08-0.12621149E-12 2 0.35682359E+05-0.85670250E+02-0.71549149E+01 0.10904125E+00-0.75657321E-04 3 0.21170258E-07-0.81250696E-12 0.43663461E+05 0.59267689E+02 4 R4DCPD C 10H 11O 0 0G 300.000 5000.000 1000.000 1!Thergas 0.20345415E+02 0.36999766E-01-0.12756706E-04 0.20568878E-08-0.12776448E-12 2 0.29620316E+05-0.84116974E+02-0.65975962E+01 0.10480632E+00-0.67063593E-04 3 0.13958229E-07 0.13898734E-11 0.37483480E+05 0.56999126E+02 4 R5DCPD 09/15/13 THERMC 10H 9O 0 0G 300.000 5000.000 1373.000 01!as R1DCPD 3.38571482E+01 1.92865312E-02-6.96763834E-06 1.12204029E-09-6.67790250E-14 2 3.69605575E+04-1.63406498E+02 1.51471378E+00 9.23826801E-02-6.80018411E-05 3 2.33634636E-08-3.02943935E-12 4.82580068E+04 1.08703601E+01 4 R6DCPD 09/15/13 THERMC 10H 9O 0 0G 300.000 5000.000 1373.000 01!as R1DCPD 3.38571482E+01 1.92865312E-02-6.96763834E-06 1.12204029E-09-6.67790250E-14 2 3.69605575E+04-1.63406498E+02 1.51471378E+00 9.23826801E-02-6.80018411E-05 3 2.33634636E-08-3.02943935E-12 4.82580068E+04 1.08703601E+01 4 DCPDD 09/16/13 THERMC 10H 8O 0 0G 300.000 5000.000 1420.000 01 2.30723393E+01 2.36903077E-02-7.99200483E-06 1.22990651E-09-7.09381201E-14 2 3.44273288E+04-1.02972252E+02-8.95957581E+00 1.08799234E-01-9.46016548E-05 3 4.10541319E-08-7.00948587E-12 4.43005865E+04 6.50371607E+01 4 R1ECPD C 7H 9O 0 0G 300.000 5000.000 1000.000 1 0.15583825E+02 0.24571542E-01-0.76112160E-05 0.11374340E-08-0.67044887E-13 2 0.19173395E+05-0.56517242E+02-0.33315341E+01 0.77018671E-01-0.59501919E-04 3 0.22937806E-07-0.35107538E-11 0.24400738E+05 0.41237793E+02 4 R2ECPD C 7H 9O 0 0G 300.000 5000.000 1000.000 1 0.15794382E+02 0.24304383E-01-0.75011953E-05 0.11179552E-08-0.65765176E-13 2 0.26617332E+05-0.57242645E+02-0.39529281E+01 0.82361542E-01-0.70681897E-04 3 0.31945149E-07-0.60103185E-11 0.31878410E+05 0.43910534E+02 4 R3ECPD C 7H 9O 0 0G 300.000 5000.000 1000.000 1 0.16349930E+02 0.23886587E-01-0.73783876E-05 0.11016810E-08-0.64963693E-13 2 0.27515818E+05-0.60515572E+02-0.47982469E+01 0.87414764E-01-0.79018864E-04 3 0.38151132E-07-0.78524444E-11 0.33075203E+05 0.47459976E+02 4 R4ECPD C 7H 9O 0 0G 300.000 5000.000 1000.000 1 0.19388830E+02 0.22414854E-01-0.70900564E-05 0.10740754E-08-0.63829055E-13 2 0.13959451E+05-0.80651291E+02-0.24669883E+00 0.73520400E-01-0.50860148E-04 3 0.13405612E-07-0.10508487E-12 0.19557604E+05 0.21665440E+02 4 R1ACPD C 8H 9O 0 0G 300.000 5000.000 1000.000 1 0.17785324E+02 0.25027925E-01-0.77153873E-05 0.11480402E-08-0.67414261E-13 2 0.30887018E+05-0.66092422E+02-0.32266450E+01 0.82771264E-01-0.64105203E-04 3 0.24325397E-07-0.35890717E-11 0.36733918E+05 0.42659321E+02 4 R2ACPD C 8H 9O 0 0G 300.000 5000.000 1000.000 1 0.17024443E+02 0.26269263E-01-0.82672759E-05 0.12490654E-08-0.74154096E-13 2 0.31031072E+05-0.62954590E+02-0.36461506E+01 0.85653827E-01-0.70772148E-04 3 0.30477100E-07-0.55164801E-11 0.36625801E+05 0.43318584E+02 4 R3ACPD C 8H 9O 0 0G 300.000 5000.000 1000.000 1 0.21023954E+02 0.21440132E-01-0.63266657E-05 0.91136371E-09-0.52281581E-13 2 0.25701020E+05-0.86263786E+02 0.70004290E+00 0.71498901E-01-0.46878744E-04 3 0.11756578E-07-0.88004108E-13 0.31808748E+05 0.20739956E+02 4 R1IND C 9H 9O 0 0G 300.000 5000.000 1000.000 1 0.16332954E+02 0.21419531E-01-0.65453241E-05 0.96915453E-09-0.56787955E-13 2 0.39894297E+05-0.60857994E+02-0.36413491E+01 0.76848507E-01-0.62073959E-04 3 0.25027449E-07-0.40434899E-11 0.45446426E+05 0.42432182E+02 4 MeIndene C 10H 10O 0 0G 300.000 5000.000 1000.000 1 1.87280048E+01 3.47483381E-02-1.25510575E-05 2.03419466E-09-1.22127557E-13 2 1.28512382E+04-7.85849238E+01 5.74094778E-01 4.29135235E-02 8.39134981E-05 3 -1.50478865E-07 6.59151013E-11 1.96885228E+04 2.47487601E+01 2.22421766E+04 4 R1MeInd C 10H 9O 0 0G 300.000 5000.000 1000.000 1 0.23534851E+02 0.24352256E-01-0.73249466E-05 0.10734267E-08-0.62507000E-13 2 0.00000000E+00-0.11536469E+03-0.38454454E+01 0.95557183E-01-0.72246912E-04 3 0.25327388E-07-0.32197303E-11 0.00000000E+00 0.27732407E+02 4 R2MeInd C 10H 9O 0 0G 300.000 5000.000 1000.000 1 0.24310877E+02 0.23653055E-01-0.70855272E-05 0.10362379E-08-0.60308861E-13 2 0.26280430E+05-0.11942098E+03-0.51349277E+01 0.10473043E+00-0.88841800E-04 3 0.37638419E-07-0.65388858E-11 0.34584809E+05 0.33203121E+02 4 R3MeInd C 10H 9O 0 0G 300.000 5000.000 1000.000 1 0.24229387E+02 0.23702959E-01-0.70934598E-05 0.10358144E-08-0.60175152E-13 2 0.20818301E+05-0.11823744E+03-0.24291244E+01 0.87998286E-01-0.56839093E-04 3 0.12228178E-07 0.84745015E-12 0.28931410E+05 0.22532824E+02 4 C6H10Z2 C 6H 10O 0 0G 300.000 5000.000 1000.000 1 0.14503727E+02 0.24833459E-01-0.81029521E-05 0.12552318E-08-0.75770282E-13 2 0.30736973E+04-0.49005455E+02-0.24200758E+00 0.58466058E-01-0.31482588E-04 3 0.44372781E-08 0.12185639E-11 0.77419678E+04 0.29527431E+02 4 R1MCPD C 6H 9O 0 0G 300.000 5000.000 1000.000 1 0.13219979E+02 0.23628669E-01-0.72082639E-05 0.10655515E-08-0.62339741E-13 2 0.94593223E+04-0.47270195E+02-0.42151709E+01 0.62861115E-01-0.35740086E-04 3 0.77625559E-08-0.32799416E-13 0.15108695E+05 0.45961300E+02 4 R2MCPD C 6H 9O 0 0G 300.000 5000.000 1000.000 1 0.13873332E+02 0.24964714E-01-0.80716418E-05 0.12445720E-08-0.75006672E-13 2 0.15452842E+05-0.50558205E+02-0.37768483E+01 0.67857273E-01-0.44802000E-04 3 0.14575185E-07-0.19253230E-11 0.20937605E+05 0.42856590E+02 4 R3MCPD C 6H 7O 0 0G 300.000 5000.000 1000.000 1 0.13367329E+02 0.21367703E-01-0.70697520E-05 0.11068989E-08-0.67355328E-13 2 0.22182104E+05-0.47313423E+02-0.52230301E+01 0.75107872E-01-0.59314178E-04 3 0.19689088E-07-0.15593568E-11 0.26970039E+05 0.47665211E+02 4 R4MCPD C 6H 7O 0 0G 300.000 5000.000 1000.000 1 0.13572465E+02 0.21113606E-01-0.69697662E-05 0.10904569E-08-0.66373922E-13 2 0.22167270E+05-0.49098404E+02-0.40092349E+01 0.70501484E-01-0.53910662E-04 3 0.17570537E-07-0.14154543E-11 0.26851793E+05 0.41278156E+02 4 M1CPD C 6H 8O 0 G 0300.00 5000.00 1000.00 1!as MCPD 1.12002638E+01 2.50104924E-02-8.94914815E-06 1.44109704E-09-8.61256818E-14 2 7.66096956E+03-3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05 3 -1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04 4 M2CPD C 6H 8O 0 G 0300.00 5000.00 1000.00 1!as MCPD 1.12002638E+01 2.50104924E-02-8.94914815E-06 1.44109704E-09-8.61256818E-14 2 7.66096956E+03-3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05 3 -1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04 4 DMCPD C 7.H 10. 0. 0.G 0200.00 6000.00 1000.00 1!Burcat 1.35513694E+01 3.03232185E-02-1.08196656E-05 1.73886446E-09-1.03773179E-13 2 2.88466050E+03-4.93145649E+01 2.65601414E+00 3.03350285E-02 6.15713663E-05 3 -1.04737215E-07 4.48648193E-11 7.26906805E+03 1.39904350E+01 9.76743548E+03 4 R1DMCPD C 7.H 9. 0. 0.G 0200.00 5000.00 1000.00 1!Burcat 1.39245796E+01 2.79286904E-02-9.99836767E-06 1.61057556E-09-9.62752638E-14 2 1.60513186E+04-4.93760786E+01 1.53651537E+00 3.56731615E-02 4.76610141E-05 3 -9.24563238E-08 4.09548354E-11 2.06538560E+04 2.07163309E+01 2.29552346E+04 4 ! END REACTIONS !***************************************************************************! !especes excitees! R1H+B1O+M=OHE+M 6.0E14 0.0 6.94E3 !! B4CH+O2=B2CO+OHE 4.0E13 0.0 0.0 !! OHE+AR=R2OH+AR 5.2E10 0.5 0.0 !! OHE+H2O=R2OH+H2O 8.6E12 0.5 0.0 !! OHE+H2=R2OH+H2 1.5E12 0.5 0.0 !! OHE+R1H=R2OH+R1H 1.5E12 0.5 0.0 !! OHE+O2=R2OH+O2 1.5E12 0.5 0.0 !! OHE+B1O=R2OH+B1O 1.5E12 0.5 0.0 !! OHE+R2OH=R2OH+R2OH 1.5E12 0.5 0.0 !! OHE=>R2OH 1.4E6 0.0 0.0 !! OHE+CO2=R2OH+CO2 2.75E12 0.5 -968. !! OHE+B2CO=R2OH+B2CO 3.23E12 0.5 -787. !! OHE+CH4=R2OH+CH4 3.36E12 0.5 -635. !! R9C2H+B1O=B2CO+CHE 6.2E12 0.0 0.0 !! R9C2H+O2=CO2+CHE 2.17E10 0.0 0.0 !! CHE+AR=B4CH+AR 4.0E10 0.5 0.0 !! CHE+O2=B4CH+O2 2.48E6 2.14 0.0 !! CHE+H2O=B4CH+H2O 5.3E13 0.0 0.0 !! CHE+H2=B4CH+H2 1.47E14 0.0 1360. !! CHE+CO2=B4CH+CO2 2.41E-1 4.3 -1694. !! CHE+B2CO=B4CH+B2CO 2.44E12 0.5 0.0 !! CHE+CH4=B4CH+CH4 1.73E13 0.0 167. !! CHE=>B4CH 1.86E6 0.0 0.0 !! !********************************************! ! REACTIONS DE LA MATRICE O(0)C(y)H(z) ! !********************************************! !****** REACTIONS DE H2******! R1H+R1H+M=H2+M 1.87E18 -1.00 0.00 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ !****** REACTIONS DE B4CH ******! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !****** REACTIONS DE B6CH2 ******! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !****** REACTIONS DE B5CH2 ******! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2H+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !****** REACTIONS DE R4CH3 ******! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !****** REACTIONS DE CH4 ******! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !****** REACTIONS DE R9C2H ******! R9C2H+B6CH2=C2H2+B4CH 1.8E13 0. 0. !(21,-21)! R9C2H+B5CH2=C2H2+B4CH 1.8E13 0. 0. !(22,-22)! R9C2H+CH4=C2H2+R4CH3 1.2E12 0. 0. !(23,-23)! !****** REACTIONS DE C2H2 ******! C2H2+M=R9C2H+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ C2H2+R1H=R9C2H+H2 6.6E13 0. 27.7E3 !(25,-25)! !****** REACTIONS DE R10C2H3V ******! R10C2H3V(+M)=C2H2+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2H=2C2H2 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2 9.6E11 0. 0. !(32,-32)! !****** REACTIONS DE C2H4Z ******! C2H4Z+M=C2H2+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ !C2H4Z+R1H=R10C2H3V+H2 5.4E14 0. 14.8E3 !(35,-35)! C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! !C2H4Z+R4CH3=CH4+R10C2H3V 4.1E12 0. 11.1E3 !(36,-36)! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !****** REACTIONS DE R11C2H5 ******! !C2H4Z+R1H(+M)=>R11C2H5(+M) 3.97E09 1.28 1.3E3 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ ! LOW / 1.35E19 0.00 0.76E3 / ! TROE / 0.76 40 1025/ R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2H=C2H2+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !****** REACTIONS DE C2H6 ******! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2H=C2H2+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !******************************************************! ! REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !******************************************************! !****** REACTIONS DE B1O ******! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2H=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2=R12CHCOZ+R1H 5.06E06 2.1 1.6E3 !(65,-65)! R2OH+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! modif MF B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !****** REACTIONS DE R2OH ******! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ ! N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! !R2OH+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2H=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2H=R12CHCOZ+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2=R9C2H+H2O 3.385E+07 2.0 14000.0 !(92,-92)! R2OH+C2H2=CH2COZ+R1H 1.100E+13 0.0 7170.0 !(93,-93)! R2OH+C2H2=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !****** REACTIONS DE H2O ******! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIOnS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIOnS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2H=C2H2+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !****** REACTIONS DE HCHO ******! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E07 1.63 -1.06E3 !MF Vasudevan Int. J. Chem. Kin. 37(2005)98–109 !****** REACTIONS DE R7CH3O ******! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2H=HCHO+C2H2 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !****** REACTIONS DE R6CH2OH ******! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2H=C2H2+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2H=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2H=C2H2+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! !attention (167) metatheses dans les reactions de CH3OH! !R6CH2OH+H2O=CH3OH+R2OH 1.6E14 0. 26.3E3 !(167,-167)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !****** REACTIONS DE CH3OH ******! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2H=C2H2+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2H=C2H2+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! !modification des metatheses avec OH! !CH3OH+R2OH=R7CH3O+H2O 1.0E13 0. 1.7E3 !(184,-184)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !****** REACTIONS DE R12CHCOD ******! R12CHCOZ+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOZ+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOZ+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOZ+B5CH2=R9C2H+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOZ+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOZ+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOZ+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !****** REACTIONS DE CH2COD ******! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOZ+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOZ+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOZ+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOZ+H2O 7.5E12 0. 2.0E3 !(199,-199)! !CH2COZ+R2OH=R5CHO+HCHO 2.8E13 0. 0. !(200,-200)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !****** REACTIONS DE R14CH3CO ******! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3 !(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3 !(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !****** REACTIONS DE R13CH2CHO ******! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3 !(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3 !(214,-214)! !****** REACTIONS DE CH3CHO ******! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !****** REACTIONS DE C2H4O# ******! C2H4O#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4O#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4O#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4O#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4O#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4O#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4O#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4O#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4O#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4O#3+R9C2H=C2H2+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4O#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4O#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4O#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4O#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4O#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4O#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4O#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4O#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4O#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !****** REACTIONS DE R15C2H5O ******! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !****** REACTIONS DE C2H5OH ******! !Sous-mec repris de Marinov, IJCK 1999 C2H5OH(+M)=R11C2H5+R2OH(+M) 1.2E+23 -1.54 96.0E3 !! C2H5OH+B1O=R2OH+R15C2H5O 1.6E+07 2.0 4.45E+3 !! C2H5OH+R2OH=H2O+R15C2H5O 7.5E+11 0.3 1.6E+3 !! C2H5OH+R3OOH=H2O2+R15C2H5O 2.5E+12 0. 24.0E+3 !! C2H5OH+R4CH3=CH4+R15C2H5O 1.4E+02 2.99 7.65E+3 !! C2H5OH+R1H=H2+R2OH+C2H4Z 1.2E+07 1.8 5.1E+3 !! C2H5OH+B1O=R2OH+R2OH+C2H4Z 9.4E+07 1.7 5.46E+3 !! C2H5OH+R2OH=H2O+R2OH+C2H4Z 1.7E+11 0.27 0.6E+3 !! C2H5OH+R3OOH=H2O2+R2OH+C2H4Z 1.2E+04 2.55 15.7E+3 !! C2H5OH+R4CH3=CH4+R2OH+C2H4Z 2.2E+02 3.18 9.6E+3 !! C2H5OH+R1H=H2+CH3CHO+R1H 2.6E+07 1.65 2.8E+3 !! C2H5OH+B1O=R2OH+CH3CHO+R1H 1.9E+07 1.85 1.82E+3 !! C2H5OH+R2OH=H2O+CH3CHO+R1H 4.6E+11 0.15 0. !! C2H5OH+R3OOH=H2O2+CH3CHO+R1H 8.2E+03 2.55 10.7E+3 !! C2H5OH+R4CH3=CH4+CH3CHO+R1H 7.3E+02 2.99 7.9E+3 !! !****** REACTIONS DE O2 ******! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! !O2+R1H+M=R3OOH+M 2.10E18 -0.8 0.00 !(246,-246)! ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ ! N2/0.4/ HE/0.35/ !O2+R1H+H2O=R3OOH+H2O 6.90E15 0.0 -2.10E3 !(246,-246bis)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ ! N2/0.4/ HE/0.35/ !O2+R1H(+H2O)=R3OOH(+H2O) 1.63E14 0. 761. !(246b,-246b)! O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! !O2+R4CH3=R7CH3O+B1O 1.6E13 0. 31.4E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2H=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2H=R12CHCOZ+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2=R9C2H+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! !O2+C2H2=R12CHCOZ+R2OH 2.0E8 1.5 30.1E3 !(264,-264)! O2+C2H2=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! !O2+R10C2H3V=C2H2+R3OOH 1.2E11 0. 0. !(265,-265)! !O2+R10C2H3V=C2H2+R3OOH 1.6E14 -0.83 2.5E3 !(265,-265)! !at 760 Torr !O2+R10C2H3V=HCHO+R5CHO 8.6E21 -2.97 3.3E3 !(266a,-266a)! !O2+R10C2H3V=B1O+R13CH2CHO 1.2E13 -0.12 1.7E3 !(266b,-266b)! !at 20-90 Torr !O2+R10C2H3V=HCHO+R5CHO 1.6E21 -2.78 2.5E3 !(266a,-266a)! !O2+R10C2H3V=B1O+R13CH2CHO 2.5E12 0.057 0.9E3 !(266b,-266b)! O2+R10C2H3V=C2H2+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! !O2+R5CHO=B2CO+R3OOH 5.1E13 0. 1.7E3 !(275,-275)! O2+R5CHO=B2CO+R3OOH 7.6E12 0. 0.41E3 !(275,-275)! O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOZ=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! !O2+CH2COZ=HCHO+CO2 1.0E8 0. 0. !(281,-281)!bizarre O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! ! ajout demande par Laetitia le 25 Avril 95 O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4O#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !****** REACTIONS DE R3OOH ******! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2H=R12CHCOZ+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4O#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E05 2.18 17.9E3 !MF Wang, J. Phys. Chem. A 111(2007)4031 - 4042 R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4O#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !****** REACTIONS DE H2O2 ******! !R2OH+R2OH(+ M)=>H2O2 (+ M) 7.23E13 -0.37 0.00 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ !! N2/0.4/ HE/0.35/ ! LOW /5.53E19 -0.76 0.00 / ! TROE /0.5 1 1.E8/ !H2O2(+M)=>R2OH+R2OH(+M) 3.00E14 0.00 48.5E3 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ !! N2/0.4/ HE/0.35/ ! LOW /3.0E17 0.0 45.5E3/ ! TROE /0.5 1 1.E8/ ! MF Troe, Comb.Flam. 158(2011)594-601 H2O2(+M)=R2OH+R2OH(+M) 1.99E12 0.9 4.8749E4 !! HE/0.44/ AR/0.68/ O2/0.79/ N2/1.00/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ LOW /3.65e24 -2.3 4.8749E4/ TROE /0.43 1 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !****** REACTIONS DE CO2 ******! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !****** REACTIONS DE R8CH3OO ******! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2H=R7CH3O+R12CHCOZ 2.4E13 0. 0. !(329,-329)! !R8CH3OO+C2H2=CH3OOH+R9C2H 5.6E11 0. 24.5E3 !(330,-330)! MF car i<<0 R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4O#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOZ 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4O#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !****** REACTIOnS DE CH3OOH ******! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !****** REACTIOnS DE R17C2H5OO ******! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2=C2H5OOH+R9C2H 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4O#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOZ 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4O#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !****** REACTIONS DE R16C2H4OOH ******! R16C2H4OOH=C2H4O#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !****** REACTIONS DE C2H5OOH ******! C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2H=>CH3CHO+R2OH+C2H2 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !****** REACTIONS DE R18CH3COOO ****** ! R18CH3COOO+C2H4O#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !****** REACTIONS DE CH3COOOH ******! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !******************************************************** !******************************************************** !******************************************************** ! ! REACTIONS PRODUISANT DES C2+ RADICALAIRES ! !******************************************************** ! !MF car R20 n'intervient qu'ici !R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !******************************************************** ! ! REACTIONS PRODUISANT DES C2+ MOLECULAIRES ! !******************************************************** ! !****** REACTIONS DE R9C2H ******! !R9C2H+R9C2H=>C4H2 1.8E13 0. 0. !(24,-24)! !****** REACTIOnS DE C2H2 ******! C2H2+B6CH2=aC3H4 1.7E14 0. 0. !(27,-27)! C2H2+B5CH2=aC3H4 3.5E12 0. 0. !(28,-28)! C2H2+R4CH3=>aC3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2+R9C2H=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! C2H2+C2H2=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !****** REACTIONS DE C2H3 ******! R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! R10C2H3V+R9C2H=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !****** REACTIONS DE C2H4 ******! !C2H4Z+B4CH=>aC3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! duplicate C3C6 !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! duplicate C3C6 !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)!duplicate C3C6 !C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0. 0. !(50,-50)!duplicate C3C6 !duplicate C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !duplicate C2H4Z+R10C2H3V=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !****** REACTIONS DE C2H5 ******! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !****** REACTIONS DE HCO ******! R5CHO+R10C2H3V=>C2H3CHO 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !****** REACTIONS DE CH3O ******! !MF car CH3OCH3 n'intervient que dans cette réaction !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !MF car CH3OOCH3 n'intervient que dans cette réaction !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !****** REACTIONS DE CH2OH ******! !MF car C3H7OH n'intervient que dans cette réaction !R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !****** REACTIONS DE CH3CO ******! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !****** REACTIONS DE C3H8CO ******! suppression MF !C3H8CO+R1H=>H2+CH2COZ+R11C2H5 2.7E+0007 2.000 5000.0 ! FCO 4057 !C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 7.8E+0006 2.000 -765.0 ! FCO 4058 !C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 15500.0 ! FCO 4059 !C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 4060 !C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 4061 !C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 11000.0 ! FCO 4062 !****** REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE ******! !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=CH2CHCO+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=CH2CHCO+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=CH2CHCO+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! C2H3CHO+R2OH=CH2CHCO+H2O 1.0E13 0.0 0.0 !! C2H3CHO+B1O=CH2CHCO+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHO+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHO+R1H=CH2CHCO+H2 4.0E13 0.0 4.2E3 !! C2H3CHO+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHO+O2=CH2CHCO+R3OOH 3.0E13 0.0 38.5E3 !+ MF correlation Baptiste CH2CHCO=R10C2H3V+B2CO 1.0E14 0.0 34.0E3 !! CH2CHCO+B1O=R10C2H3V+CO2 1.0E14 0.0 0.0 !! C3H5Y+R3OOH=>C2H3CHO+R1H+R2OH 7.0E18 -2.0 0.0 !! C3H5Y+O2=C2H3CHO+R2OH 1.8E13 -0.41 22.9E3 !! C3H5Y+B1O=C2H3CHO+R1H 1.8E14 0.0 0.0 !! !*****************************************************! ! REACTIONS DES ESPECES NON OXYGEnNS EN C3 ! !*****************************************************! !****** REACTIONS DE C3H2 ***** (CHCCH(..))*****! B4CH+C2H2=C3H2+R1H 2.1E14 0.0 -0.5E3 !! C3H2+B1O=R9C2H+R1H+B2CO 3.0E13 0.0 0.0 !! C3H2+R2OH=C2H2+R5CHO 5.0E13 0.0 0.0 !! C3H2+O2=R12CHCOZ+B2CO+R1H 5.0E13 0.0 0.0 !! !****** REACTIONS DE C3H3 ***** (CHCCH2(.)) Propargyl*****stablilise par resonnance ! B6CH2+C2H2=C3H3+R1H 1.8E14 0.0 0.0 !! C3H3+R1H=C3H2+H2 2.0E13 0.0 0.0 !! C3H3+B1O=R9C2H+HCHO 1.4E14 0.0 0.0 !! C3H3+R2OH=C3H2+H2O 2.0E13 0.0 0.0 !! C3H3+R2OH=R10C2H3V+R5CHO 4.0E13 0.0 0.0 !! C2H2+R12CHCOZ=C3H3+B2CO 1.0E11 0.0 3.0E3 !! C3H3+O2=CH2COZ+R5CHO 3.0E10 0.0 2.9E3 !! C3H2+R1H=C3H3 1.0E14 0.0 0.0 !! C3H3+R3OOH=>R2OH+R9C2H+HCHO 1.0E15 -0.8 0.0 !! C3H3+C3H3=C6H6# 1.0E12 0.0 0.0 !shocktube! C3H3+C3H3=C6H5#+R1H 1.0E12 0.0 0.0 !flame! !****** REACTIONS DE pC3H4 ***** (CH3CCH) Propyne *****! !pC3H4=>aC3H4 2.1E12 0.0 60.0E3 !! pC3H4+M=C3H3+R1H+M 4.7E18 0.0 80.0E3 !! C2H2+B5CH2=pC3H4 3.5E12 0.0 0.0 !! pC3H4=R9C2H+R4CH3 4.2E15 0.0 125.0E3 !! pC3H4+O2=C3H3+R3OOH 2.1E12 0.0 40.8E3 !! pC3H4+R1H=C2H2+R4CH3 1.3E5 2.5 1.00E3 ! ! pC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 1.7E3 !! LOW /5.6E25 -7.27 6.58E3/ !! LOW /3.8E25 -7.27 7.98E3/ !! pC3H4+R4CH3=C3H3+CH4 2.2E0 3.5 5.7E3 !! pC3H4+R1H=C3H3+H2 1.7E5 2.5 2.5E3 ! pC3H4+R9C2H=C3H3+C2H2 3.6E12 0.0 0.0 !! pC3H4+R10C2H3V=C3H3+C2H4Z 2.2E0 3.5 4.7E3 !! pC3H4+R11C2H5=C3H3+C2H6 2.2E0 3.5 6.6E3 !! pC3H4+B1O=R12CHCOZ+R4CH3 1.5E13 0.0 2.1E3 !! pC3H4+B1O=R2OH+C3H3 3.4E4 2.16 4.8E3 !<! pC3H4+R2OH=CH2COZ+R4CH3 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=R1H+C2H3CHO 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=C3H3+H2O 3.1E6 2.0 -0.3E3 !! pC3H4+R3OOH=C2H4Z+B2CO+R2OH 6.0E9 0.0 8.0E3 !as296! pC3H4+R3OOH=C3H3+H2O2 9.6E3 2.6 13.9E3 !! pC3H4+R7CH3O=CH3OH+C3H3 2.0E12 0.0 4.0E3 !! !******** REACTIONS DE aC3H4 ***** (CH2CCH2) Allene *******! aC3H4=pC3H4 2.5E12 0.0 59.0E3 !! aC3H4+M=C3H3+R1H+M 2.0E18 0.0 80.0E3 !! aC3H4+O2=C3H3+R3OOH 2.8E13 0.0 39.0E3 !! aC3H4+R1H(+M)=C3H5Y(+M) 4.0E12 0.0 2.7E3 !! LOW /5.6E33 -5.0 4.44E3/ ! ! aC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 2.0E3 !! LOW /1.1E34 -5.0 4.44E3/ !! R10C2H3V+B5CH2=aC3H4+R1H 3.0E13 0.0 0.0 !! iC4H3+B5CH2=aC3H4+R9C2H 2.0E13 0.0 0.0 !! aC3H4+B1O=R1H+B2CO+R10C2H3V 6.6E12 0.0 3.0E3 !! aC3H4+R2OH=CH2COZ+R4CH3 2.0E12 0.0 -0.2E3 !! aC3H4+R2OH=HCHO+R10C2H3V 2.0E12 0.0 -0.2E3 !! aC3H4+R1H=C3H3+H2 1.3E6 2.53 9.2E3 !! aC3H4+B1O=C3H3+R2OH 6.2E12 0.0 1.9E3 !! !d'après leur vitesse de réaction total et d'addition ! aC3H4+R2OH=C3H3+H2O 6.2E6 2.0 0.4E3 !! aC3H4+R4CH3=C3H3+CH4 2.0E12 0.0 7.7E3 !! aC3H4+R9C2H=C3H3+C2H2 1.0E13 0.0 0.0 !! aC3H4+C3H5Y=C3H3+C3H6Y 2.0E12 0.0 7.7E3 ! aC3H4+R7CH3O=CH3OH+C3H3 4.0E12 0.0 9.6E3 !! aC3H4+R11C2H5=C2H6+C3H3 5.0E14 0.0 19.8E3 !! aC3H4+R10C2H3V=C2H4Z+C3H3 5.0E14 0.0 19.8E3 !! !aC3H4+R4CH3=C4H7T 5.7E10 0.0 6.8E3 !! !aC3H4+R4CH3=C4H7T 3.4E11 0.0 7.4E3 !! !aC3H4+R4CH3=iC4H7 1.6E11 0.0 5.0E3 !! !aC3H4+R4CH3=C4H7T 0.8E11 0.0 7.4E3 !! aC3H4+R4CH3=iC4H7 0.4E11 0.0 5.0E3 !! !fort effet de fall off, environ un facteur 4 pour 6.7 kPa et 1100 K (Tsang91)! !aC3H4+C3H3=C6H6#+R1H 1.4E12 0.0 10.0E3 !! !******** REACTIONS DE cC3H4 ***** cyclopropene *********! cC3H4=aC3H4 1.5E14 0.0 50.5E3 ! cC3H4=pC3H4 7.1E13 0.0 47.8E3 ! cC3H4+R1H=cC3H3+H2 5.4E4 2.5 -1.9E3 !! cC3H4+R2OH=cC3H3+H2O 3.0E6 2.0 -1.5E3 !! cC3H4+R2OH=C2H4Z+R5CHO 2.8E12 0.0 -1.0E3 !! cC3H3+R3OOH=R2OH+C2H2+R5CHO 1.0E15 -0.8 0.0 !! cC3H3+R4CH3=cC4H6 1.0E13 0.0 0.0 !! cC3H3+R1H=cC3H4 1.0E14 0.0 0.0 !! !****** REACTIONS DE C3H5Y ***** (CH2CHCH2(.)) Allyl *****stablilise par resonnance ! !C3H5Y+R1H=C3H6Y 2.0E13 0.0 0.0 !! C3H5Y+R1H=aC3H4+H2 1.8E13 0.0 0.0 !TSANG 91!* C3H5Y+R1H=C3H6Y 1.0E14 0.0 0.0 !!! !réaction importante pour la formation de propène! C3H5Y+R4CH3=aC3H4+CH4 3.0E12 -0.32 -0.1E3 !! C3H5Y+R4CH3=C4H8Y 1.0E14 -0.32 -0.1E3 !! C3H5Y+R2OH=aC3H4+H2O 6.03E12 0.0 0.0 !Tsang 91! !peu d'effet de fall off! C3H5Y+R10C2H3V=aC3H4+C2H4Z 2.4E12 0.0 0.0 !! !C3H5Y+R11C2H5=aC3H4+C2H6 9.6E11 0.0 -0.1E3 !! C3H5Y+R11C2H5=aC3H4+C2H6 2.0E13 0.0 -0.1E3 !MODIF!!!!! C3H5Y+B1O=R10C2H3V+HCHO 1.8E14 0.0 0.0 !! !C3H5Y+R2OH=HCHO+C2H4Z 1.5E13 0.0 0.0 !! !C3H5Y+R3OOH=R2OH+R5CHO+C2H4Z 5.0E12 0.0 0.0 !MODIF!!!!!!! !processus non elementaire impliquant la formation-decomposition de l'hydroperoxyde !C3H5Y+C3H3=C6H6#+2R1H 5.6E20 -2.535 1.7E3 !! C3H5Y+C3H5Y=aC3H4+C3H6Y 8.4E10 0.0 -0.3E3 !! !Olive C3H5Y+C3H5Y=C6H10Z2 5.00E+13 0.000 00000.0 !****** REACTIONS DE sC3H5 ***** (CH3CHCH(.)) 2-methyl vinyl *****! sC3H5=C3H5Y 5.0E13 0.0 37.0E3 !! R4CH3+C2H2=sC3H5 6.0E11 0.0 7.7E3 !! !****** REACTIONS DE tC3H5 ***** (CH3C(.)CH2) 1-methyl vinyl *****! tC3H5+R1H=aC3H4+H2 3.3E12 0.0 0.0 !! tC3H5+R4CH3=aC3H4+CH4 1.0E11 0.0 0.0 !! tC3H5+R10C2H3V=aC3H4+C2H4Z 1.0E12 0.0 0.0 !! tC3H5+R11C2H5=aC3H4+C2H6 1.0E12 0.0 0.0 !! tC3H5+B1O=CH2COZ+R4CH3 1.8E14 0.0 0.0 !! tC3H5+O2=R4CH3+B2CO+HCHO 4.3E12 0.0 0.0 !! tC3H5=C3H5Y 2.0E13 0.0 47.0E3 !! !****** REACTIONS DE C3H6Y ***** (CH3CHCH2) propene *****! C2H4Z+B6CH2=C3H6Y 9.6E13 0.0 0.0 !! C2H4Z+B5CH2=C3H6Y 3.2E12 0.0 5.1E3 !! !duplicate R10C2H3V+R4CH3=C3H6Y 2.5E13 0.0 0.0 !! C2H4Z+R4CH3=C3H6Y+R1H 6.6E11 0.0 15.9E3 !! R11C2H5+B6CH2=C3H6Y+R1H 9.0E12 0.0 0.0 !! C2H6+B4CH=C3H6Y+R1H 1.1E14 0.0 -0.3E3 !! C3H6Y+R1H=sC3H5+H2 7.83E5 2.5 12.28E3 !! C3H6Y+R1H=tC3H5+H2 3.9E5 2.5 5.82E3 !! C3H6Y+R1H=C3H5Y+H2 1.7E5 2.5 2.5E3 !! C3H6Y+R4CH3=C3H5Y+CH4 2.2E0 3.5 5.7E3 !! C3H6Y+R4CH3=sC3H5+CH4 8.4E-1 3.5 11.7E3 !! C3H6Y+R4CH3=tC3H5+CH4 1.3E0 3.5 12.9E3 !! C3H6Y+R11C2H5=C3H5Y+C2H6 2.2E0 3.5 6.6E3 !! C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+5 2.56 -1130.0 !! MF C3H6Y+B1O=C3H5Y+R2OH 1.7E11 0.7 5.9E3 !! C3H6Y+R2OH=HCHO+R11C2H5 1.45E12 0.0 -0.9E3 !! MF C3H6Y+R2OH=R4CH3+CH3CHO 1.45E12 0.0 -0.9E3 !! MF C3H6Y+R2OH=C3H5Y+H2O 3.1E6 2.0 -0.3E3 !! C3H6Y+R2OH=sC3H5+H2O 1.1E6 2.0 1.45E3 !! C3H6Y+R2OH=tC3H5+H2O 2.1E6 2.0 2.8E3 !! C3H6Y+O2=C3H5Y+R3OOH 1.9E12 0.0 39.0E3 !! C3H6Y+R3OOH=C3H5Y+H2O2 9.6E3 2.6 13.9E3 !! C3H6Y+R9C2H=pC3H4+R10C2H3V 1.2E13 0.0 0.0 !TSANG 91 mehdi! !****** REACTIONS DE cC3H6 ***** cyclopropane *****! cC3H6=C3H6Y 4.6E14 0.0 62.6E3 !! cC3H6+R1H=C3H5Y+H2 1.6E14 0.0 11.7E3 !! cC3H6+R2OH=C3H5Y+H2O 7.0E7 1.5 1.0E3 !! cC3H6+R4CH3=C3H5Y+CH4 2.0E11 0.0 9.6E3 !! !****** REACTIONS DE R19C3H7 et iC3H7 ***** CH3CH2CH2(.) et CH3CH(.)CH3 ***** ! R19C3H7 = R4CH3+C2H4Z 6.400E+12 0.00 31000.0 R19C3H7 = R1H+C3H6Y 3.000E+13 0.00 38000.00 iC3H7 = R1H+C3H6Y 6.000E+13 0.00 39000.00 R19C3H7 = iC3H7 1.960E+10 1.00 38600.00 !R19C3H7+O2 =R3OOH+C3H6Y 1.600E+12 0.00 5000.00 R19C3H7+O2 =R3OOH+C3H6Y 3.7e16 -1.63 3420 ! 2003DES/KLI4415-4427 iC3H7+O2 = R3OOH+C3H6Y 1.400E+12 0.00 5000.00 !****** Propane (C3H8) chemistry ******! R11C2H5+R4CH3=C3H8 3.4E13 0. 0. !(59,-59)! C3H8+O2=>R3OOH+iC3H7 1.4E+0013 0.000 50323.7 ! BI 2 CN C3H8+O2=>R3OOH+R19C3H7 4.2E+0013 0.000 53033.0 ! BI 3 CN B1O+C3H8=>R2OH+iC3H7 2.6E+0013 0.000 5200.0 ! ME 15 CW B1O+C3H8=>R2OH+R19C3H7 1.0E+0014 0.000 7850.0 ! ME 16 CW C3H8+R1H=>H2+iC3H7 9.0E+0006 2.000 5000.0 ! ME 17 CW C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! ME 18 CW C3H8+R2OH=>H2O+iC3H7 2.6E+0006 2.000 -765.0 ! ME 19 CW C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! ME 20 CW C3H8+R3OOH=>H2O2+iC3H7 4.0E+0011 0.000 15500.0 ! ME 21 CN C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! ME 22 CN C3H8+R4CH3=>CH4+iC3H7 2.0E+0011 0.000 9600.0 ! ME 23 CN C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! ME 24 CN C3H8+R5CHO=>HCHO+iC3H7 1.0E+0007 1.900 17000.0 ! ME 25 CN C3H8+R5CHO=>HCHO+R19C3H7 2.0E+0005 2.500 18500.0 ! ME 26 CN C3H8+R11C2H5=>C2H6+iC3H7 2.0E+0011 0.000 11000.0 ! ME 33 CN C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! ME 34 CR C3H8+iC3H7=>C3H8+R19C3H7 8.4E-0003 4.200 8700.0 ! ME 35 CN R1H+iC3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 36 K !**************************************************** !**************************************************** !***************************************************! ! REACTIONS DES ESPECES NON OXYGENES EN C4 ! !***************************************************! !****** REACTIONS DE C4H2 ***** (CH///CC///CH) diacetylene ***** ! R9C2H+R9C2H=C4H2 1.8E13 0.0 0.0 !! 2C2H2=C4H2+H2 1.5E13 0.0 42.7E3 !! C2H2+R9C2H=C4H2+R1H 9.0E13 0.0 0.0 !BAULCH94! !C4H2+R1H=C2H2+R9C2H 6.0E14 0.0 15.4E3 !! C4H2+R2OH=>R5CHO+C3H2 6.7E12 0.0 -0.4E3 !! C4H2+O2=R12CHCOZ+R12CHCOZ 9.6E12 0.0 31.1E3 !!!! C4H2+R9C2H=>C6H2+R1H 4.0E13 0.0 0.0 !! C6H2+R1H=>C4H2+R9C2H 9.3E14 0.0 15.1E3 !! !****** REACTIONS DE nC4H3 ***** (¥CH//CHC///CH) **********! nC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 36.0E3 !! LOW /1.0E14 0.0 30E3/ TROE / 1.0 1.0 1.0E8/ C3H3+B4CH=nC4H3+R1H 7.0E13 0.0 0.0 !! !C3H3+B4CH=nC4H3+R1H 5.0E13 0.0 0.0 !! R9C2H+R10C2H3V=nC4H3+R1H 1.8E13 0.0 0.0 !! nC4H3+R1H=iC4H3+R1H 2.4E11 0.79 2.41E3 !20Torr! nC4H3+R1H=C4H2+H2 0.6E13 0.0 0.0 !<0.5*la cst de la react(c2h3+h)>! 2C2H2=nC4H3+R1H 1.0E12 0.0 64.1E3 !! nC4H3+R2OH=C4H2+H2O 1.5E13 0.0 0.0 !<0.5* la cst de la react(c2h3+oh)>! !*** !nC4H3+C2H2=C6H4#+R1H 1.64E9 0.73 12.2E3 !! nC4H3+C2H2=C6H4#+R1H 3.0E-11 6.48 6.6E3 !! !*** !nC4H3+C2H2=lC6H4+R1H 29.6 3.33 9.6E3 !! nC4H3+C2H2=lC6H4+R1H 2.77E-7 5.59 6.0E3 !! !*** !nC4H3+C2H2=lC6H5 1.73E11 -0.41 4.0E3 !! nC4H3+C2H2=lC6H5 6.17E15 -1.51 4.8E3 !! !*** !nC4H3+C2H2=C6H5# 3.33E24 -3.89 9.2E3 !! nC4H3+C2H2=C6H5# 7.0E14 -0.86 6.4E3 !! !*** !****** REACTIONS DE iC4H3 ***** (CH2//C¥C///CH) ***** iC4H3=nC4H3 1.5E13 0.0 67.8E3 !! iC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 55.0E3 !! LOW /2.0E15 0.0 48E3/ TROE /1.0 1.0 1.0E8/ C3H2+B5CH2=iC4H3+R1H 1.2E14 0.0 0.8E3 !as(7)! iC4H3+R1H=2C2H2 2.40E19 -1.6 2800 !20Torr! ! C3H3+B4CH=iC4H3+R1H 7.0E13 0.0 0.0 !! iC4H3+R1H=C4H2+H2 1.2E13 0.0 0.0 !! iC4H3+B1O=CH2COZ+R9C2H 2.0E13 0.0 0.0 !! iC4H3+R2OH=C4H2+H2O 3.0E13 0.0 0.0 !< equiv à la cst de la react(c2h3+oh)>! iC4H3+O2=CH2COZ+R12CHCOZ 1.0E12 0.0 0.0 !! * iC4H3+R10C2H3V=2C3H3 4.0E12 0.0 0.0 !MILLER 92 ! iC4H3+R10C2H3V=>lC6H5+R1H 6.0E12 0.0 0.0 !MILLER 92! !****** REACTIONS DE C4H4 ***** (CH2//CHC///CH) vinylacetylene *****! C3H3+B5CH2=C4H4+R1H 4.0E13 0.0 0.0 !! R10C2H3V+C2H2=>C4H4+R1H 2.0E13 0.0 25.1E3 !(40,-40)! C4H4+R1H=>R10C2H3V+C2H2 2.0E13 0.0 12.4E3 ! C2H4Z+R9C2H=C4H4+R1H 1.2E13 0.0 0.0 !(50,-50)! C4H4+R1H=nC4H3+H2 2.0E7 2.0 15.E3 !! C4H4+R1H=iC4H3+H2 3.0E7 2.0 5.E3 !! R9C2H+C4H4=>C2H2+iC4H3 4.0E13 0.0 0.0 !! C2H2+iC4H3=>R9C2H+C4H4 3.0E13 0.0 27.9E3 !! R10C2H3V+C4H4=>C2H4Z+nC4H3 5.0E11 0.0 16.3E3 !! nC4H3+C2H4Z=>R10C2H3V+C4H4 3.5E11 0.0 13.4E3 !! R10C2H3V+C4H4=>C2H4Z+iC4H3 5.0E11 0.0 16.3E3 !! iC4H3+C2H4Z=>R10C2H3V+C4H4 1.3E11 0.0 24.1E3 !! C4H4+C2H2=C6H5#+R1H 1.0E09 0.0 30.02E3 ! BENSON !MF C4H4+R10C2H3V=C6H6#+R1H 1.9E12 0.0 2.5E3 !! C4H4+B1O=aC3H4+B2CO 3.0E13 0.0 1.8E3 !! C4H4+B1O=pC3H4+B2CO 2.7E13 0.0 1.8E3 !! C4H4+R2OH=nC4H3+H2O 7.5E6 2.0 5.0E3 !! C4H4+R2OH=iC4H3+H2O 1.0E7 2.0 2.0E3 !! aC3H4+aC3H4=C2H4Z+C4H4 1.0E15 0.0 48.0E3 !! !****** REACTIONS DE tC4H4 ***** (CH2//C//C//CH2) *****! tC4H4+R2OH=iC4H3+H2O 2.0E7 2.0 2.0E3 !! tC4H4+R1H=iC4H3+H2 3.0E7 2.0 6.0E3 !! !****** REACTIONS DE nC4H5 ***** (¥CH//CHCH//CH2) ***** nC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 37.0E3 !! LOW /1.00e+14 0.0 30000/ nC4H5+R1H=C4H4+H2 1.5E13 0.0 0.0 !! nC4H5+R1H=iC4H5+R1H 1.0E14 0.0 0.0 !! nC4H5+R4CH3=C5H8 1.0E13 0.0 0.0 ! ! nC4H5=C2H2+R10C2H3V 1.0E14 0.0 43.9E3 !! !*** !MF car lC6H6 n'intervient qu'ici !nC4H5+C2H2=lC6H6+R1H 1.17E-15 7.84 2.0E3 !! !nC4H5+C2H2=lC6H6+R1H 3.47E-15 7.73 2.5E3 !! !*** !nC4H5+C2H2=C6H6#+R1H 1.90E7 1.47 4.2E3 !! nC4H5+C2H2=C6H6#+R1H 2.38E8 1.18 3.7E3 !! !*** !nC4H5+C2H2=lC6H7 8.74E12 -1.27 3.6E3 !! nC4H5+C2H2=lC6H7 7.24E14 -1.38 4.0E3 !! !*** !nC4H5+C2H2=C6H7# 1.96E19 -3.35 5.2E3 !! nC4H5+C2H2=C6H7# 7.12E21 -3.64 6.3E3 !! !*** !R10C2H3V+nC4H5=lC6H7+R1H 8.28E-28 11.89 5.0E3 !! R10C2H3V+nC4H5=lC6H7+R1H 3.55E-43 16.16 -0.2E3 !! !*** !R10C2H3V+nC4H5=lC6H8 2.90E15 -0.78 1.0E3 !! R10C2H3V+nC4H5=lC6H8 1.50E13 -0.075 0.1E3 !! !*** !R10C2H3V+nC4H5=C6H8# 5.50E15 -1.67 1.5E3 !! R10C2H3V+nC4H5=C6H8# 8.53E13 -1.11 0.8E3 !! !*** !R10C2H3V+nC4H5=C6H6#+H2 2.80E-7 5.63 -1.9E3 !! R10C2H3V+nC4H5=C6H6#+H2 1.84E-13 7.07 -3.6E3 !! !*** nC4H5+R2OH=C4H4+H2O 2.5E12 0.0 0.0 !! !nC4H5+O2=R5CHO+C2H3CHO 1.7e29 -5.31 6.5E3 !MF as O2+C2H3=HCHO+CHO nC4H5+O2=R5CHO+C2H3CHO 5.67E28 -5.31 6.5E3 !MF nC4H5+O2=C2H4Z+B2CO+R5CHO 1.13e29 -5.31 6.5E3 !MF nC4H5+O2=C4H4+R3OOH 5.19E15 -1.26 3.31e3 !MF as O2+C2H3=HCHO+CHO !****** REACTIONS DE iC4H5 ***** (CH2//CHC¥//CH2) *****stablilise par resonnance iC4H5=nC4H5 1.5E13 0.0 67.8E3 !! iC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 50.0E3 !! LOW /2.0E15 0.0 42000/ iC4H5+R1H=C4H4+H2 3.0E13 0.0 0.0 !! iC4H5+R4CH3=iC5H8 1.0E13 0.0 0.0 ! ! 2R10C2H3V=iC4H5+R1H 1.5E30 -4.95 13.0E3 !20Torr! !***2R10C2H3V=iC4H5+R1H 1.2E22 -2.44 13.7E3 !760Torr! iC4H5+R2OH=C4H4+H2O 5.50E12 0.0 0.0 !! iC4H5+O2=HCHO+CH2CHCO 4.5E16 -1.39 1.0E3 !estimé par{O2+C2H3=HCHO+CHO}! iC4H5+O2=C4H4+R3OOH 1.34E6 1.61 -400 !estimé par {O2+C2H3=C2H2+OOH}! !****** REACTIONS DE C4H5-1s ***** (CH3/CH¥/C///CH) *****stablilise par resonnance !C4H5-1s=R1H+C4H4 3.0E13 0.0 45.0E3 !! C4H5-1s=R1H+C4H4 6.0E13 0.0 50.4E3 !add inverse! ! Les réactions suivantes sont deduites de celles de C3H3 C4H5-1s+R1H=C4H4+H2 2.0E13 0.0 0.0 !! C4H5-1s+B1O=R9C2H+CH3CHO 1.4E14 0.0 0.0 !! C4H5-1s+R2OH=C4H4+H2O 2.0E13 0.0 0.0 !! C4H5-1s+R2OH=R5CHO+sC3H5 4.0E13 0.0 0.0 !! C4H5-1s+O2=R5CHO+B2CO+C2H4Z 3.0E10 0.0 2.9E3 !! C4H5-1s+C4H5-1s=C8H10# 1.0E12 0.0 0.0 !shocktube! !****** REACTIONS DE C4H5-1p ***** (CH2¥/CH2/C///CH) ***** !C4H5-1p=R1H+C4H4 3.0E13 0.0 45.0E3 !! !C4H5-1p=R1H+C4H4 4.0E13 0.0 38.8E3 !! C4H5-1p=R9C2H+C2H4Z 2.0E14 0.0 57.0E3 !! C4H5-1p+O2=C4H4+R3OOH 1.6E12 0.0 5.0E3 !PAG00! C4H5-1p=C4H5-1s 5.0E12 0.0 37.4E3 !PAG00! !****** REACTIONS DE C4H5-2 ***** (CH3/C///C/CH2¥) *****stablilise par resonnance !C4H5-2=R1H+tC4H4 3.0E13 0.0 50.0E3 !! C4H5-2=iC4H5 5.0E12 0.0 50.5E3 !PAG00! C4H5-2+C4H5-2=C8H10# 1.0E12 0.0 0.0 !shocktube! ! Les réactions suivantes sont deduites de celles de C3H3 C4H5-2+B1O=C3H3+HCHO 1.4E14 0.0 0.0 !! C4H5-2+R2OH=R10C2H3V+B2CO+R4CH3 4.0E13 0.0 0.0 !! C4H5-2+O2=CH2COZ+B2CO+R4CH3 3.0E10 0.0 2.9E3 !! !****** REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) *****! !R10C2H3V+R10C2H3V=C4H6Z2 6.8E12 0.0 0.0 !! R10C2H3V+R10C2H3V=C4H6Z2 9.8E14 -0.5 0.0 !! C4H6Z2=C4H4+H2 2.5E15 0.0 94.7E3 ! C4H6Z2=iC4H5+R1H 1.4E15 0.0 98.0E3 !! C2H4Z+R10C2H3V=C4H6Z2+R1H 5.0E11 0.0 7.3E3 !! C4H6Z2+R1H=nC4H5+H2 1.3E6 2.53 12.2E3 !! C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! C4H6Z2+R1H=C4H7-1 2.6E13 0 3.2E3 ! ESTIMATED *2! C4H6Z2+R1H=C4H7Y 2.6E13 0 1.56E3 ! ESTIMATED *2! !C4H6Z2+R1H=C4H7-1 1.3E13 0 3.2E3 ! ESTIMATED !C4H6Z2+R1H=C4H7Y 1.3E13 0 1.56E3 ! ESTIMATED ! C4H6Z2+R4CH3=nC4H5+CH4 7.0E13 0.0 18.5E3 !! C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C4H6Z2+R4CH3=C5H9Y 6.3E10 0.0 7.49E3 ! PERRIN 88 nist! C4H6Z2+R4CH3=iC5H9 1.8E11 0.0 8.0E3 !Estimated*2! !C4H6Z2+R4CH3=C5H9Y 6.31E10 0.0 7.49E3 ! PERRIN 88 nist! !C4H6Z2+R4CH3=iC5H9 9.64E10 0.0 8.0E3 !Estimated! C4H6Z2+R10C2H3V=nC4H5+C2H4Z 5.0E14 0.0 22.8E3 !! C4H6Z2+R10C2H3V=iC4H5+C2H4Z 5.0E14 0.0 19.8E3 !! C4H6Z2+B1O=C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! !R10C2H3V+C4H6Z2=C6H8#+R1H 7.4E014 -0.66 8.42E3 !! !R10C2H3V+C4H6Z2=C6H8#+R1H 2.28E12 -0.24 9.9E3 !! R10C2H3V+C4H6Z2=C6H8#+R1H 4.15E-11 6.39 2.4E3 !! !*** !R10C2H3V+C4H6Z2=lC6H8+R1H 1.0E10 1.05 14.0E3 !! R10C2H3V+C4H6Z2=lC6H8+R1H 2.48E-15 8.20 6.3E3 !! !*** C4H6Z2+C2H2=C6H8# 2.3E12 0.0 35.0E3 !! !*** !MF car lC6H9 n'intervient qu'ici !R10C2H3V+C4H6Z2=lC6H9 5.48E28 -5.31 9.3E3 !! !R10C2H3V+C4H6Z2=lC6H9 1.48E12 -0.17 3.2E3 !! !*** !R10C2H3V+C4H6Z2=C6H9Z# 1.64E29 -6.12 9.6E3 !! R10C2H3V+C4H6Z2=C6H9Z# 7.06E13 -1.35 4.0E3 !! !*** C4H6Z2+C2H4Z=C6H10# 2.3E10 0.0 27.0E3 !! C4H6Z2+R2OH=nC4H5+H2O 6.2E6 2.0 3.4E3 !! C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! C4H6Z2+R2OH=C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! C4H6Z2+C3H3=nC4H5+aC3H4 1.0E13 0.0 22.5E3 !! C4H6Z2+C3H3=iC4H5+aC3H4 1.0E13 0.0 19.5E3 !! !****** REACTIONS DE C4H6-12 ***** (1,2) Butadiene (CH2CCHCH3) ***** C4H6-12=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-12=iC4H5+R1H 4.2E15 0.0 92.6E3 !! C4H6-12+R1H=R10C2H3V+C2H4Z 4.0E11 0.0 0.0 !! C4H6-12=C3H3+R4CH3 7.3E14 0.0 75.4E3 !! C4H6-12+R1H=C4H7-2 1.3E13 0.0 1.6E3 ! ! C4H6-12+R1H=C4H7Y 1.2E11 0.69 3.0E3 !! C4H6-12+R1H=C4H7T 1.3E13 0.0 3.2E3 ! ! C4H6-12+R1H=iC4H5+H2 1.7E5 2.5 2.5E3 !! C4H6-12+R4CH3=iC4H5+CH4 2.2E0 3.5 5.7E3 !! C4H6-12+R11C2H5=iC4H5+C2H6 2.2E0 3.5 6.6E3 !! C4H6-12+B1O=iC4H5+R2OH 1.7E11 0.7 5.9E3 !! C4H6-12+R2OH=iC4H5+H2O 3.1E6 2.0 -0.3E3 !! C4H6-12+R3OOH=iC4H5+H2O2 9.6E3 2.6 13.9E3 !! !****** REACTIONS DE (c-C4H6) ***** methyl-cyclopropene ***** B6CH2+pC3H4=cC4H6 1.8E14 0.0 0.0 !! cC4H6=C4H6Z2 3.0E13 0.0 42.3E3 !! cC4H6=C4H6-12 3.0E13 0.0 43.8E3 !! !****** REACTIONS DE (C4H6-1) ***** 1 Butyne ***** C4H6-1=C4H6-12 2.5E13 0.0 65.0E3 !! C4H6-1=C4H5-1s+R1H 7.7E14 0.0 87.9E3 !Kinga&dH Melius! C4H6-1=C4H5-1p+R1H 9.1E14 0.0 99.6E3 !Kingas! C4H6-1=>C3H3+R4CH3 3.0E15 0.0 75.8E3 !! !C4H6-1+R1H=R4CH3+aC3H4 1.3E5 2.5 1.0E3 !! !C4H6-1+R1H=R11C2H5+C2H2 6.5E4 2.5 1.0E3 !! C4H6-1+R1H=R4CH3+aC3H4 3.2E12 0.0 1.7E3 !! C4H6-1+R1H=R11C2H5+C2H2 3.2E12 0.0 1.7E3 !! ! Les réactions suivantes sont deduites de celles de 1-C4H8 generes par EXGAS C4H6-1+R1H=H2+C4H5-1s 5.4E4 2.5 -1.9E3 !! C4H6-1+R4CH3=CH4+C4H5-1s 1.5E12 0.0 7.1E3 !! C4H6-1+B1O=R2OH+C4H5-1s 8.8E10 0.7 3.2E3 !! C4H6-1+R2OH=H2O+C4H5-1s 3.0E6 2.0 -1.5E3 !! !C4H6-1+O2=>R3OOH+C4H5-1s 1.4E12 0.0 36.0E3 !! C4H6-1+O2=>R3OOH+C4H5-1s 1.4E12 0.0 41.4E3 !! !C4H6-1+O2=>R3OOH+C4H5-1s 4.2E12 0.0 49.5E3 !! C4H6-1+R3OOH=>H2O2+C4H5-1s 6.4E3 2.6 12.4E3 !! ! Les réactions suivantes sont deduites de celles generes par EXGAS pour H primaires C4H6-1+R1H=H2+C4H5-1p 2.9E7 2.0 7.7E3 !! C4H6-1+R4CH3=CH4+C4H5-1p 3.7 4.0 8.2E3 !!MF C4H6-1+B1O=R2OH+C4H5-1p 5.1E13 0.0 7.8E3 !! C4H6-1+R2OH=>H2O+C4H5-1p 2.7E6 2.0 -0.4E3 !! C4H6-1+O2=>R3OOH+C4H5-1p 1.2E13 0.0 49.0E3 !! C4H6-1+R3OOH=>H2O2+C4H5-1p 6.0E11 0.0 17.0E3 !! ! Les réactions d'addition suivantes sont deduites de celles de pC3H4 C4H6-1+B1O=R12CHCOZ+R11C2H5 1.5E13 0.0 2.1E3 !! C4H6-1+R2OH=CH2COZ+R11C2H5 4.3E11 0.0 -0.8E3 !! !***** REACTIONS DE (C4H6-2)***** 2 Butyne ***** C4H6-2=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-2=C4H6-12 3.0E13 0.0 67.0E3 !! C4H6-2=C4H5-2+R1H 2.0E14 0.0 87.3E3 !! !C4H6-2+R1H=R4CH3+pC3H4 2.6E5 2.5 1.0E3 !! C4H6-2+R1H=R4CH3+pC3H4 6.5E12 0.0 1.7E3 ! ! Les réactions suivantes sont deduites de celles de pC3H4 C4H6-2+R1H=C4H5-2+H2 3.4E5 2.5 2.5E3 !! C4H6-2+R4CH3=C4H5-2+CH4 4.4E0 3.5 5.7E3 !! C4H6-2+B1O=B2CO+R10C2H3V+R4CH3 1.5E13 0.0 2.1E3 !! C4H6-2+B1O=R2OH+C4H5-2 1.2E11 0.7 7.6E3 !! C4H6-2+R2OH=B2CO+C2H4Z+R4CH3 4.3E11 0.0 -0.8E3 !! C4H6-2+R2OH=C4H5-2+H2O 6.2E6 2.0 -0.3E3 !! C4H6-2+O2=C4H5-2+R3OOH 4.2E12 0.0 44.0E3 !+4! C4H6-2+R3OOH=C4H5-2+H2O2 1.9E4 2.6 13.9E3 !! !******* Reactions de C4H7-1 (CH2=CH-CH2-CH2.)! C4H7-1=C4H7Y 3.34E09 1.0 39.1E3 !ESTIMATED ! C4H7-1=C4H7V 3.3E9 1.0 20.7E3 !Estimated! C4H7-1=C2H4Z+R10C2H3V 2.0E13 0.0 35.5E3 !Estimated! C4H7-1+R4CH3=C5H10 2.0E13 0.0 0.0 !Estimated ! C4H7-1+R1H=C4H8Y 1.0E14 0.0 0.0 !Estimated! !******* Reactions de C4H7Y (CH3-CH.-CH=CH2)!*****stablilise par resonnance C4H7Y+R1H=C4H8Y 2.0E13 0.0 0.0 !asTSANG 91!! C4H7Y+R1H=H2+C4H6Z2 0.9E13 0.0 0.0 !asTSANG 91!! C4H7Y+R1H=H2+C4H6-12 0.9E13 0.0 0.0 !asTSANG 91! C4H7Y+R3OOH=R2OH+C2H3CHO+R4CH3 1.0E15 -0.8 0.0 !! C4H7Y+R4CH3=iC5H10 0.5E13 0.0 0.0 !Estimated ! !**************Reactions de C4H7V (CH3-CH2-CH=CH.)*******! C4H7V=C4H7Y 1.9E10 1.0 36.3E3 !Heyberger! C4H7V=R11C2H5+C2H2 2.0E13 0.0 33.0E3 !Heyberger! !**************Reactions de C4H7-2 (CH3-C.=CH-CH3)*****! C4H7-2=C4H7Y 2.9E10 1.0 37.8E3 !ESTIMATED ! C4H7-2=R4CH3+pC3H4 2.0E13 0.0 31.5E3 !ESTIMATED ! !**************Reactions de C4H7T (CH2=C.-CH2-CH3)********! C4H7T=C4H7-1 3.34E09 1.0 40.6E3 !ESTIMATED ! C4H7T=C4H7Y 2.0E13 0.0 47.0E3 !! C4H7T=R4CH3+aC3H4 2.0E13 0.0 32.5E3 !ESTIMATED ! !**************Reactions du 1-butene! C4H8Y+O2=C4H7Y+R3OOH 3.6E12 0.0 38.2E3 !! C4H8Y+R1H=C4H7Y+H2 5.4E4 2.5 -1.9E3 !! C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=R4CH3+C2H5CHO 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=C4H7Y+H2O 3.0E6 2.0 -1.52E3 !! C4H8Y+R4CH3=C4H7Y+CH4 1.0E11 0.0 7.3E3 !! C2H5CHO+R1H=H2+B2CO+R11C2H5 4.0E13 0.0 4.2E3 !! C2H5CHO+R2OH=H2O+B2CO+R11C2H5 4.0E12 0.0 0.5E3 !! !***********reactions de iC4H8********! iC4H8+R2OH=iC3H7+HCHO 1.4E12 0.0 -1040.0 !(idem RF) iC4H8+R1H=>iC4H7+H2 3.5E5 2.5 2510 !(idem RF) iC4H8+R2OH=>iC4H7+H2O 6.0D+06 2.000 -298.0 ! MES 878!(idem RF) iC4H7+R1H=iC4H8 1.0E14 0.0 0.0 !! iC4H7+R3OOH=>R2OH+HCHO+tC3H5 1.0E15 -0.8 0.0 !! ! REACTIOnS DES ESPECES nOn OXYGENES En C5! !***************Reactions of C5H7Y and iC5H7Y (CH2=CH-CH=CH-CH2•, CH2=C(CH2•)-CH=CH2) !*****stablilises par resonnance! C5H7Y+R1H=C5H8 1.0E14 0.0 0.0 !Estimated! iC5H7Y+R1H=iC5H8 1.0E14 0.0 0.0 !Estimated! iC5H7Y=aC3H4+R10C2H3V 2.0E13 0.0 54.512E3 !MF DHr (thergas)=67.02 correlation Baptiste 0.6*DH+14.3 !*************Reactions of iC5H8 and C5H8 (CH2=C (CH3)-CH-CH2, CH2=CH-CH=CH-CH3)! C5H8+R1H=C5H7Y+H2 1.7E+05 2.50 2.5E3 !Estimated! C5H8+R4CH3=C5H7Y+CH4 2.2E+00 3.50 5.67E3 !Estimated! C5H8+R2OH=H2O+C5H7Y 3.0E6 2.0 -0.298E3 !Estimated! iC5H8+R1H=iC5H7Y+H2 1.7E+05 2.50 2.5E3 !Estimated! iC5H8+R4CH3=iC5H7Y+CH4 2.2E+00 3.50 5.67E3 !Estimated! iC5H8+R2OH=H2O+iC5H7Y 3.0E6 2.0 -0.298E3 !Estimated! !*******Reactions of C5H9Y (CH2=CH-CH•-CH2-CH3) C5H9Y=R1H+C5H8 3.0E13 0.0 50.5E3 !Estimated HEYBERGER! C5H9Y+R1H=H2+C5H8 1.8E13 0.0 0.0 !asTSANG 91! C5H9Y+R1H=C5H10 2.0E13 0.0 0.0 ! Estimated TSANG ! !****************Reactions of iC5H9 (CH2•-CH(CH3)-CH=CH2)! iC5H9=iC5H9Y 1.7E09 1 38.1E3 !Estimated iC5H9=C3H6Y+R10C2H3V 2.0E13 0.0 35.5E3 !Estimated! iC5H9=iC5H8+R1H 1.6E13 0.0 34.3E3 !Estimated! !****************Reactions of iC5H9Y (CH3-C•(CH3)-CH=CH2)! iC5H9Y=iC5H8+R1H 1.0E13 0.0 51.5E3 !Estimated iC5H9Y+R1H=H2+iC5H8 1.8E13 0.0 0.0 !asTSANG 91! iC5H9Y+R1H=iC5H10 2.0E13 0.0 0.0 ! Estimated TSANG ! iC5H9Y+C3H5Y=iC5H8+C3H6Y 8.4E10 0.0 -0.3E3 !! iC5H9Y+iC5H9Y=iC5H8+iC5H10 8.4E10 0.0 -0.3E3 !! !*********Reactions of C5H10 and iC5H10 (CH2=CH-CH2-CH2-CH3, CH3-CH (CH3)-CH=CH2) C5H10+R1H=C5H9Y+H2 5.4E4 2.5 -1.9E3 !Estimated! C5H10+R4CH3=C5H9Y+CH4 1.0E11 0.0 7.3E3 !Estimated! C5H10+R2OH=C5H9Y+H2O 3.0E6 2.0 -1.52E3 !Estimated! iC5H10+R1H=iC5H9Y+H2 2.5E4 2.5 -2.8E3 !Estimated! iC5H10+R4CH3=iC5H9Y+CH4 5.0E10 0.0 5.6E3 !Estimated! iC5H10+R2OH=iC5H9Y+H2O 1.3E6 2.0 -2.6E3 !Estimated! ! REACTIOnS DES ESPECES nOn OXYGEnES En C6! C6H4#+R1H=C6H5# 3.0E17 0.0 36.3E3 !WANG97!! C6H8#+R1H=H2+C6H7# 1.1E05 2.5 -1900 !thése de Dayma! C6H8#+R2OH=H2O+C6H7# 6.0E6 2.0 -1520 !thése de Dayma! C6H8#=C6H6#+H2 1.28E28 -4.94 49.3E3 !ellis! C6H10#=C6H9Z#+R1H 5.0E15 0.0 81.4E3 !! ! ajout Roda : reaction de decomposition !mf C6H9Z#=aC3H4+C3H5Y 2.0E13 0.0 33000 !HEYBERGER02 MF C6H9Z#=>C2H4Z+nC4H5 1.3e+13 0.000 35900.0 ! BH C6H9Z#=R1H+C6H8# 3.0e+13 0.000 50500.0 ! BH !***************************************************************************! !**********************************************************************************! !* MECHANISM FOR THE GAS PHASE OXIDATION OF CYCLOPENTENE *! !* *! !**********************************************************************************! !* PRIMARY MECHANISM OF THE OXIDATION OF CYCLOPENTENE *! !**********************************************************************************! !**********************************************************************! ! Reactions moleculaires! !**********************************************************************! C5H8#=C5H6#+H2 1.0E13 0.0 60000 !Lewis74! A/2.2 !**********************************************************************! ! Amorcages unimoleculaires! !**********************************************************************! C5H8-12=C5H8# 1.8E11 0.0 51.826E03 !Herzler et al 2001! C5H8-12=C5H8 2.2E14 0.0 67.366E03 !Herzler et al 2001! C5H8-12=C2H4Z+pC3H4 6.6E12 0.0 58.106E03 !Herzler et al 2001! !C5H8-12=pentyne 1.6E13 0.0 64.187E03 !Herzler et al 2001! !*********************************************************************************************** C5H7#+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! C5H7#Y+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! C5H7#V+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! !**********************************************************************! ! Amorcages bimoléculaires! !*************************************************************************! C5H8#+O2=C5H7#+R3OOH 1.4E13 0.0 47.6E3 !Ingham 94! C5H8#+O2=C5H7#Y+R3OOH 2.8E12 0.0 35.6E3 !Ingham 94! C5H8#+O2=C5H7#V+R3OOH 4.E12 0.0 60.07E3 !Ingham 94! MF Ea(thergas) C5H8#+C5H8#=C5H9#+C5H7#Y 2.53E+14 0.00 55240.0 !as 2 C3H6Y !**************************************************************************! !Réactions d'addition! !***************************************************************************! !C5H9#=R1H+C5H8# 4.4E+14 0.104 37300.0 !SIRJEAN06 !R1H+C5H8#=C5H9# 1.0E+14 0.0 3.26E3 !heyberger02*4! R1H+C5H8#=C5H9# 6.4E+13 0.0 2.50E3 !OLIVE as for C6H10+H and A*2 !rev : 4.5E13 0.0 39000.0 !améliore le propene et propyne! R2OH+C5H8#=>2C2H4Z+R5CHO 2.7E+12 0.0 -1.1E3 !heyberger02 !**********************************************************************! ! Métathèses! !**********************************************************************! !Avec H! C5H8#+R1H=C5H7#+H2 9.0E06 2.0 5000 !BUDA05 C5H8#+R1H=C5H7#Y+H2 1.08E05 2.5 -1900 !HEYBERGER02 C5H8#+R1H=C5H7#V+H2 8.2E05 2.5 9790 !HEYBERGER02 !Avec OH! C5H8#+R2OH=C5H7#+H2O 2.6E06 2.0 -770 !BUDA05 C5H8#+R2OH=C5H7#Y+H2O 6.0E06 2.0 -1520 !HEYBERGER02 C5H8#+R2OH=C5H7#V+H2O 2.2E06 2.0 1450 !HEYBERGER02 !Avec CH3! C5H8#+R4CH3=C5H7#+CH4 2.0E11 0 9600 !BUDA05 C5H8#+R4CH3=C5H7#Y+CH4 2.0E11 0 7300 !HEYBERGER02 C5H8#+R4CH3=C5H7#V+CH4 1.96 3.5 11700 !HEYBERGER02 !Avec O! C5H8#+B1O=C5H7#+R2OH 2.6E13 0.0 5200 !BUDA05 C5H8#+B1O=C5H7#Y+R2OH 1.7E11 0.7 3250 !HEYBERGER02 C5H8#+B1O=C5H7#V+R2OH 1.2E11 0.7 7630 !HEYBERGER02 ! Avec C2H5 ! C5H8#+R11C2H5=C5H7#+C2H6 2.0E11 0.0 11000 !HEYBERGER02 C5H8#+R11C2H5=C5H7#Y+C2H6 8.8 3.5 4140 !HEYBERGER02 !***************************************************************************! !Isomérisations! !***************************************************************************! C5H7#=C5H7#Y 2.3E11 1.0 44100 !estimated O'Neal +5kcal/mol ! C5H7#V=C5H7#Y 6.67E12 0.0 49500 !THESEHEYBERGER +5kcal/mol ! !+5kcal/mol a cause de la presence du cycle en C5! !***************************************************************************! !Réactions par Béta-scission! !***************************************************************************! ! C5H7-1s(ch(.)//ch/ch2/ch//ch2), C5H7Y(ch2//ch/ch//ch/ch2(.)), C5H7-2t=ch2//ch/ch2/c(.)//ch2)! ! C5H7-3t(ch3/ch//c(.)/ch//ch2), C5H7-4t (ch3/c(.)//ch/ch//ch2), ! C5H7-5p(ch2(.)/ch2/ch2/c///ch)! ! C5H7-12-5p(ch2(.)/ch2/ch//c//ch2)! C5H7#=C5H7-1s 2.0E13 0.0 35500 !FROMHEYBERGER02 C5H7-1s=C2H2+C3H5Y 2.0E13 0.0 33000 !HEYBERGER02 C5H7#Y=C5H7Y 1.3E13 0.0 35900 !FROMHEYBERGER02 C5H7-1s=C5H7Y 3.4E13 0.0 34500 !THESEHEYBERGER C5H7-2t=C5H7Y 1.3E13 0.0 44500 !THESEHEYBERGER C5H7-3t=C5H7Y 5.0E13 0.0 37000 !THESEHEYBERGER C5H7-4t=C5H7Y 2.0E13 0.0 47000 !THESEHEYBERGER C5H7-2t=R10C2H3V+aC3H4 2.0E13 0.0 35500 !HEYBERGER02 C5H7-3t=R4CH3+C4H4 2.0E13 0.0 31500 !HEYBERGER02 C5H7-4t=R10C2H3V+pC3H4 2.0E13 0.0 38074 !HEYBERGER02 + MF DHr=39.624 correlation Baptiste E=0.6DHr+14.3 C5H7#V=C5H7-5p 2.0E13 0.0 33000 !FROMHEYBERGER02 C5H7#V=C5H7-12-5p 2.0E13 0.0 31000 !FROMHEYBERGER02 C5H7-5p=C2H4Z+C3H3 2.0E13 0.0 22500 !HEYBERGER02 C5H7-12-5p=C2H4Z+C3H3 2.0E13 0.0 35500 !HEYBERGER02 C5H7#=C5H6#+R1H 6.4E13 0.0 34800 !HEYBERGER02 C5H7#Y=C5H6#+R1H 3.0E13 0.0 50500 !HEYBERGER02! ! C5H9 ((.)ch2/ch2/ch2/ch//ch2) C5H9#=C5H9 2.0D+14 0.005 35600 !SIRJEAN05 C5H9=C3H5Y+C2H4Z 3.3D+13 0.000 22500 ! EXGAS C5H9=R1H+C5H8 3.0D+13 0.000 38000 ! EXGAS C5H9=C5H9Y 3.84E+09 1.00 32500 !estimated O'Neal! C5H9+O2=>C5H8+R3OOH 1.6D+12 0.000 5000 ! EXGAS !********************************************************************************! !OXYDATIONS DES RADICAUX! !*******************************************************************************! C5H7#+O2=C5H6#+R3OOH 5.2E11 0.0 2500 ! TOUCHARD05 C5H7#Y+O2=C5H6#+R3OOH 1.58E12 0.0 15200 ! TOUCHARD05 !**********************************************************************************! !Terminaisons des radicaux allyliques! !**********************************************************************************! !C5H7#Y+R3OOH=R13CH2CHO+pC3H4+R2OH 1.0E15 -0.8 0.0 !HEYBERGER02 C5H7#Y+R3OOH=C2H4Z+CH2CHCO+R2OH 1.0E13 0.0 0.0 !asTSANG 91! C5H7#Y+R1H=C5H6#+H2 1.8E13 0.0 0.0 !asTSANG 91! C5H7#Y+R2OH=C5H6#+H2O 6.0E12 0.0 0.0 !asTSANG 91! C5H7#Y+R4CH3=MCP 5.0E12 0.0 0.0 !KINGAS !REACTIONS OF METHYLCYCLOPENTENE AND DERIVED RADICALS! ! MCP (c(#1)h2/ch2/ch//ch/ch(/ch3)/1) RMCP1 (c(#1)h(.)/ch2/ch//ch/ch(/ch3)/1) ! RMCPY1 (c(#1)h2/ch(.)/ch//ch/ch(/ch3)/1) RMCP2 (c(#1)h2/ch2/ch//ch/ch(/ch2(.))/1) ! RMCPY2 (c(#1)h2/ch2/ch//ch/c(.)(/ch3)/1) MCP+R1H=RMCP1+H2 9.0E06 2.0 5000 !BUDA05 MCP+R1H=RMCPY1+H2 5.0E04 2.5 -1900 !HEYBERGER02 MCP+R1H=RMCP2+H2 2.9E7 2.0 7.7E3 !BUDA05 MCP+R1H=RMCPY2+H2 2.5E04 2.5 -2790 !HEYBERGER-these MCP+R2OH=RMCP1+H2O 2.6E06 2.0 -770 !BUDA05 MCP+R2OH=RMCPY1+H2O 3.0E06 2.0 -1520 !HEYBERGER02 MCP+R2OH=RMCP2+H2O 2.7E6 2.0 0.45E3 !BUDA05 MCP+R2OH=RMCPY2+H2O 1.3E06 2.0 -2620 !HEYBERGER-these RMCP1=>C2H2+C4H7Y 2.0E13 0.0 31000 !HEYBERGER02 RMCP1=R4CH3+C5H6# 2.0E13 0.0 31000 !BUDA05 RMCP2=>C2H4Z+nC4H5 2.0E13 0.0 28700 !BUDA05 RMCP1+O2=MCPD+R3OOH 2.6E11 0.0 2500 !TOUCHARD05 RMCPY1+O2=MCPD+R3OOH 1.58E12 0.0 15200 !TOUCHARD05 RMCPY1+R1H=MCP 1.0E14 0.0 0.0 !ALLARA RMCPY2+R1H=MCP 1.0E14 0.0 0.0 !ALLARA !REACTIONS OF METHYLCYCLOPENTADIENE AND DERIVED RADICALS! ! MCPD (c(#1)h//ch/ch//ch/ch(/ch3)/1) RMCPDY (c(#1)h//ch/ch//ch/c(.)(/ch3)/1) ! RMCPD (c(#1)h//ch/ch//ch/ch(/ch2(.))/1) !C5H5#+R4CH3=MCPD 0.5E13 0.0 0.0 !KINGAS ! C5H5#+R4CH3=MCPD 8.34E+15 -0.70 -0.50 !Sharma, S.; Green, W.H., 2009 MCPD+R1H=C5H6#+R4CH3 1.00E13 0.0 1.3E3 !MARINOV98! MCPD+R1H=RMCP1 2.6E13 0.0 3.2E3 !HEYBERGER02 MCPD+R1H=RMCPY1 2.6E13 0.0 3.2E3 !HEYBERGER02! !MCPD+R1H=RMCPD+H2 1.0E14 0.0 10.0E3 !LIFSHITZ05 MCPD+R1H=RMCPD+H2 2.9E7 2.0 7.7E3 !BUDA05 MCPD+R2OH=RMCPD+H2O 2.7E6 2.0 0.45E3 !BUDA05 !MCPD+R1H=RMCPDY+H2 1.0E14 0.0 10.0E3 !LIFSHITZ05 !MCPD+R1H=RMCPDY+H2 2.5E4 2.5 -2.7E3 !THESEHEYBERGER MCPD+R1H=RMCPDY+H2 1.7E5 2.5 2.48E3 !OLIVE as C3H6+h MCPD+R2OH=RMCPDY+H2O 1.3E6 2.0 -2.7E3 !THESEHEYBERGER RMCPDY=RMCPD 3.0E+13 0.00 50400.0 !LIFSHITZ05 A*10 RMCPD=C6H7# 1.4E13 0.0 17.4E3 !LIFSHITZ05 duplicate RMCPD=C6H7# 4.00E+13 0.000 35500.0 !Exgas b-scission Vs+alcene duplicate !C6H6#+R1H=RMCPDY 2.39E27 -3.92 29.2E3 !MARINOV98! !C6H7#=RMCPDY 5.00E12 0.0 38.1E3 !MARINOV98! !RMCPDY+R1H=MCPD 1.0E14 0.0 0.0 !ALLARA ! !Olive 16/09/13 MCPD+R4CH3=RMCPD+CH4 0.75E-7 6.0 5.8E3 !as c2h6+ch3=c2h5+ch4 and A/2 because only 3 H MCPD+R4CH3=RMCPDY+CH4 0.9E-1 4.0 0.0 !as c5h6#+ch3=c5h5#+ch4 and A/2 MCPD+C3H5Y=RMCPD+C3H6Y 4.0E01 3.3 19840.0 !exgas MCPD+C3H5Y=RMCPDY+C3H6Y 0.8E12 0.0 15.1E3 !as c5h6#+c3h5y=c5h5#+c3h6 and A/2 MCPD+C5H5#=RMCPD+C5H6# 8.0E01 3.3 19840.0 !exgas A*2 MCPD+C5H5#=RMCPDY+C5H6# 1.6E12 0.0 15.1E3 !as c5h6#+c3h5y=c5h5#+c3h6 and A/2 !OLIVE MCPD=RMCPDY+R1H 5.00E+15 0.0 7.87E+04 !comme C5H6#=C5H5#+H RMCPD+R1H=MCPD 1.00E+14 0.0 0.00 fulvene+R1H=RMCPDY 2.60E+13 0.0 1.56E+03 !comme C4H6+H=C4H7Y RMCPD=fulvene+R1H 3.16E+13 0.0 34.78E+03 !Weissman, M.; Benson, S.W., 1984 !Olive!C6H7#=RMCPDY 5.50E+10 0.0 28.00E+03 !ritter! fulvene=C6H6# 2.60E+13 0.0 75.12E+03 !Madden, L.K.; Mebel, A.M.; Lin, M.C., 1996 !RMCPDY=RMCPD 3.00E+12 0.0 50.40E+03 !Dubnikova 2002 !30.11.05 !RMCPD=C6H7# 1.40E+13 0.0 17.40E+03 !Dubnikova 2002 !30.11.05 !Olive (02/10/13) !Addition of CH3 to C5H6 / Formation of R1MCPD & R2MCPD C5H6#+R4CH3=R1MCPD 6.3E+10 0.00 7490.0 !as C4H6Z2+CH3 C5H6#+R4CH3=R2MCPD 6.3E+10 0.00 7490.0 !as C4H6Z2+CH3 !Reactions of R1MCPD & R2MCPD R1MCPD=M1CPD+R1H 1.50E+13 0.00 46000.0 !Exgas R1MCPD=MCPD+R1H 3.00E+13 0.00 50500.0 !Exgas R2MCPD=M2CPD+R1H 1.50E+13 0.00 35000.0 !Exgas R2MCPD=MCPD+R1H 3.00E+13 0.00 38000.0 !Exgas !Reactions of M1CPD & M2CPD M1CPD+R1H=RMCPDY+H2 1.70E+05 2.50 2480.0 M1CPD+R4CH3=RMCPDY+CH4 1.80E-10 4.00 0.0 M1CPD+C3H5Y=RMCPDY+C3H6Y 1.60E+12 0.00 15100.0 M1CPD+C5H5#=RMCPDY+C5H6# 1.60E+12 0.00 15100.0 M1CPD+R1H=R3MCPD+H2 1.74E+05 2.50 2510.0 M1CPD+R4CH3=R3MCPD+CH4 2.22E+00 3.50 5670.0 M1CPD+C3H5Y=R3MCPD+C3H6Y 2.40E+12 0.00 15100.0 M1CPD+C5H5#=R3MCPD+C5H6# 2.40E+12 0.00 15100.0 ! M2CPD+R1H=RMCPDY+H2 1.70E+05 2.50 2480.0 M2CPD+R4CH3=RMCPDY+CH4 1.80E-10 4.00 0.0 M2CPD+C3H5Y=RMCPDY+C3H6Y 1.60E+12 0.00 15100.0 M2CPD+C5H5#=RMCPDY+C5H6# 1.60E+12 0.00 15100.0 M2CPD+R1H=R4MCPD+H2 1.74E+05 2.50 2510.0 M2CPD+R4CH3=R4MCPD+CH4 2.22E+00 3.50 5670.0 M2CPD+C3H5Y=R4MCPD+C3H6Y 2.40E+12 0.00 15100.0 M2CPD+C5H5#=R4MCPD+C5H6# 2.40E+12 0.00 15100.0 ! R4MCPD=C6H7# 5.70E+12 0.00 71200.0 R4MCPD=R3MCPD 3.70E+13 0.00 31500.0 R3MCPD=RMCPD 7.40E+13 0.00 42000.0 R3MCPD=C6H7# 2.50E+13 0.00 73400.0 !REACTION GIVING TOLUENE! !MFbenzyl=C5H5C2H2 3.2E15 0.0 42.9E3 !-modif-fbl! !MFC5H5C2H2=C5H5#+C2H2 2.0E13 0.0 33000 !HEYBERGER02-modif-fbl! !benzyl=C5H5#+C2H2 1.0E16 0.0 70.0E3 !-modif-fbl! !rev : 2.77E12 0.0 3636.0 !MFC5H5#+C2H2=>benzyl 1.0E12 0.0 7000.0 !fitted-modif-fbl! !***************************************************************************! !**********************************************************************************! !* MECHANISM FOR THE GAS PHASE OXIDATION OF BENZENE *! !* *! !* efficiency coefficients for O2, CO, CO2, H2O, AR, C6H6# *! !**********************************************************************************! !* PRIMARY MECHANISM OF THE OXIDATION OF BENZENE *! !**********************************************************************************! !REACTIONS OF BENZENE MOLECULES! !***Umimolecular inititiation! C6H5#+R1H(+M)=C6H6#(+M) 1.0E14 0.0 0.0 !! LOW /6.6E75 -16.3 7.0E3/ TROE /1.0 0.1 585 6113/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ !***Bimolecular inititiation! C6H6#+O2=C6H5#+R3OOH 6.0E13 0.0 63.4E3 !! !***additions! C6H6#+R1H=C6H7# 3.2E13 0.0 3.2E3 !! C6H6#+B1O=C6H5O#+R1H 2.8E13 0.0 4.91E3 !! C6H6#+R2OH=C6H5OH#+R1H 1.3E13 0.0 10.6E3 !! C6H6#+R9C2H=C6H5#C2H+R1H 5.0E13 0.0 0.0 !! C6H6#+R10C2H3V=styrene+R1H 7.9E11 0.0 6.4E3 !! !***Metatheses! !*modif Zhenyu*! !C6H6#+R1H=C6H5#+H2 6.0E8 1.8 16.8E3 !! C6H6#+R1H=C6H5#+H2 1.22E8 2.031 15.88E3 !calcul CBS-QB3 Fournet C6H6#+B1O=C6H5#+R2OH 2.0E13 0.0 14.7E3 !! !*modif Zhenyu*! !C6H6#+R2OH=C6H5#+H2O 1.6E8 1.42 1.45E3 !! C6H6#+R2OH=C6H5#+H2O 1.36E4 2.7 0.6196E3 !as toluene+R2OH=C6H4CH3+H2O !*modif Zhenyu*! !C6H6#+R3OOH=C6H5#+H2O2 5.5E12 0.0 28.9E3 !! C6H6#+R3OOH=C6H5#+H2O2 9.2E12 0.0 28.81E3 !as toluene+R3OOH=C6H4CH3+H2O2 !*modif Zhenyu*! !C6H6#+R4CH3=C6H5#+CH4 2.0E12 0.0 15.0E3 !! C6H6#+R4CH3=C6H5#+CH4 2.07E0 3.861 13.3E3 !calcul CBS-QB3 Fournet C6H6#+R11C2H5=C6H5#+C2H6 6.3E11 0.0 15.0E3 !! C6H5#+C3H6Y=C6H6#+C3H5Y 7.94E13 0.0 11.94E3 !MF C6H6#+nC4H5=C6H5#+C4H6Z2 6.3E11 0.0 15.0E3 !estimated! C6H6#+iC4H5=C6H5#+C4H6Z2 6.3E11 0.0 20.0E3 !estimated! !REACTIONS OF C6H7# RADICALS! !***Isomerization! C6H7#=lC6H7 2.5E14 0.7 41.8E3 !C2H2+nC4H5 2.0E13 0.0 50.0E3 !estimated! !Breaking of a Csp3-Csp2 bond in an allylic radical as proposed by HEYBERGER02! !***Oxidation! C6H7#+O2=C6H6#+R3OOH 7.9E11 0.0 9.9E3 !estimated! !Oxidation of an allylic radical as proposed by HEYBERGER02! !combimations! C6H7#+R1H=C6H8# 1.0E14 0.0 0.0 !estimated! !***Disproportionnations! C6H7#+R1H=C6H6#+H2 3.3E12 0.0 0.0 !! C6H7#+R2OH=C6H6#+H2O 1.0E13 0.0 0.0 !estimated! C6H7#+R4CH3=C6H6#+CH4 3.0E12 -0.32 -0.1E3 !estimated! C6H7#+C6H7#=C6H6#+C6H8# 8.4E10 0.0 -0.3E3 !estimated! !analogy with the disproprotionnations ofC3H5Y proposed by TSANG91! !REACTIONS OF C6H5# RADICALS! !***Isomerization! C6H5#=lC6H5 5.0E13 0.0 72.5E3 !! !lC6H5 = ch///c/ch//ch/ch//ch(.)! lC6H5=>2C2H2+R9C2H 2.0E13 0.0 51.0E3 !estimated! !DH298 =44kcal/mol, Eadd=7 kcal/mol! lC6H5=lC6H4+R1H 2.0E12 0.0 41.0E3 !estimated! !lC6H4 = ch///c/ch//ch/c///ch , DH298 =38kcal/mol, Eadd=3 kcal/mol! !from BRAUN89 at 1500 K! !***Reactions with O2! !C6H5#+O2=C6H5O2 2.2E19 -2.5 0.0 !estimated! C6H5#+O2=C6H5O#+B1O 2.6E13 0.0 6.1E3 !! C6H5#+O2=OC6H4O+R1H 3.0E13 0.0 9.0E3 !! !as the addition of oxygen to alkyl radicals proposed by GLAUDE99! !***Additions! C6H5#+C2H2=C6H5#C2H+R1H 4.0E13 0.0 10.1E3 !! C6H5#+C6H6#=biphenyl+R1H 5.6E12 -0.074 7.5E3 !! !***Combinations! C6H5#+B1O=C5H5#+B2CO 1.0E14 0.0 0.0 !! C6H5#+R2OH=C6H5OH# 1.0E13 0.0 0.0 !calculated! !toluene=C6H5#+R4CH3 1.0E16 0.0 97.0E3 !! !calculation by KINGAS! C6H5#+R5CHO=C6H5CHO 5.0E12 0.0 0.0 !estimated! C6H5#+R10C2H3V=styrene 5.0E12 0.0 0.0 !estimated! C6H5#+R11C2H5=etC6H5 5.0E12 0.0 0.0 !estimated! C6H5#+R3OOH=C6H5O#+R2OH 5.0E12 0.0 0.0 !estimated! !C6H5C3H3 n'intervient qu'ici !C6H5#+C3H3=C6H5C3H3 3.0E12 0.0 0.0 !! C6H5#+C6H5#=biphenyl 3.8E31 -5.75 7.9E3 !! !***disproportionnations! C6H5#+R2OH=C6H5O#+R1H 5.0E13 0.0 0.0 !! C6H5#+C6H7#=C6H6#+C6H6# 1.0E12 0.0 0.0 !! !REACTIONS OF PHENYLPEROXY RADICALS! !***Decomposition by beta-scission! !mfC6H5O2=OC6H4O+R1H 2.0E13 0.0 30.0E3 !estimated! !C6H5O2=C5H4O#+R5CHO 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! C6H5#+O2=>C6H5O2 1.86E13 -0.217 -0.711 ! da silva 2008 C6H5O2=>C6H5#+O2 6.36E19 -1.372 48.740 ! da silva 2008 C6H5O#+B1O=>C6H5O2 2.81E13 -0.197 -1.935 ! da silva 2008 C6H5O2=>C6H5O#+B1O 1.27E15 -0.246 38.536 ! da silva 2008 !MF C6H5O2+R3OOH=C6H5OOH+O2 2.0E11 0.00 -1300 C6H5OOH=C6H5O#+R2OH 1.5E16 0.00 43000 !REACTIONS OF PHENOXY RADICALS! !***CO elimination! C6H5O#=B2CO+C5H5# 2.5E11 0.0 43.8E3 !! !***Combinations! !--C6H5O#+R1H(+M)=C6H5OH#(+M) 2.5E14 0.0 0.0 !! C6H5O#+R1H(+M)=C6H5OH#(+M) 1.0E14 0.0 0.0 !estimated! LOW /1.0E94 -21.84 13.9E3/ !! TROE /0.043 304 60000 5896/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ C6H5O#+R1H=C5H6#+B2CO 1.1E53 -10.7 41.4E3 !! C6H5O#+B1O=OC6H4OH 2.6E10 0.47 0.8E3 !! C6H5O#+B1O=OC6H4O+R1H 8.5E13 0.0 0.0 !! C6H5O#+B1O=C5H5#+CO2 1.0E13 0.0 0.0 !! !REACTIONS OF HYDROXYPHENOXY RADICALS! !***CO elimination! OC6H4OH=B2CO+C5H4OH# 7.4E11 0.0 43.8E3 !estimated! !as for phenoxy radicals! !REACTIONS OF CYCLOPENTADIENYL RADICALS! !***Isomerization! C5H5#=lC5H5 1.0E14 0.0 45.5E3 !! !lC5H5 = ch///c/ch//ch/ch2(.), DH298 =31kcal/mol! !MF car lC5H6 n'intervient qu'ici !lC5H5+R1H=lC5H6 1.0E14 0.0 0.0 !estimated! lC5H5=C3H3+C2H2 2.0E13 0.0 50.0E3 !estimated! !DH298 =43kcal/mol, Eadd=7 kcal/mol! !***Reactions with O2! C5H5#+O2=R5CHO+C4H4O 1.2E19 -2.48 11.0E3 !! !***Combinations! C5H6# = C5H5# + R1H 5.0E15 0.00 7.87E4 ! MF C5H5#+B1O=C5H4O#+R1H 5.8E13 -0.02 0.02E3 !! C5H5#+B1O=>2C2H2+R5CHO 3.2E13 -0.17 0.44E3 !! C5H5#+R2OH=>C4H6Z2+B2CO 4e14 0.0 4500 ! [PENGLOAN- RODA] C5H5#+R2OH=C5H5OH# 1.0E13 0.0 0.0 !calculated! C5H5#+R3OOH=C5H5O#+R2OH 3.0E12 0.0 0.0 !calculated! !calculation by KINGAS! !Olive!C5H5#+C5H5#=>C10H10# 2.0E12 0.0 0.0 !estimated! !Olive!C10H10#=>C5H5#+C5H5# 3.2E15 0.0 57.5E3 !calculated! !***disproportionnations! C5H5#+R3OOH=>C5H6#+O2 2.5E9 1.0 3.5E3 !estimated! !estimated as for allylic radicals (HEYBERGER02)/10! !REACTIONS OF CYCLOPENTADIONYL RADICALS! !***Decompositions by beta-scission! C5H5O#=>2C2H2+R5CHO 2.0E13 0.0 30.0E3 !estimated! C5H5O#=C5H4O#+R1H 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !***Combinations! C5H5O#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! !***no disproportionnations considered! !REACTIONS OF HYDROXYCYCLOPENTADIENYL RADICALS! C5H4OH#+O2=C5H4O#+R3OOH 1.0E13 0.0 5.0E3 !estimated! C5H4OH#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! C5H4OH#+B1O=CO2+C2H2+R10C2H3V 3.2E13 -0.17 0.44E3 !estimated! !C5H4OH#+R3OOH=>R2OH+CO2+R10C2H3V+C2H2 3.0E12 0.0 0.0 ! estimated! C5H4OH#+R3OOH=>R2OH+R2OH+C5H4O# 3.0E12 0.0 0.0 ! mf C5H4OH#+R3OOH=>C5H5OH#+O2 2.5E9 1.0 3.5E3 !estimated! !Reactions derived from those of cyclopentadienyl radicals! C5H4OH#+C6H5O#=C5H4O#+C6H5OH# 1.0E12 0.0 0.0 !estimated! !**********************************************************************************! !* !* SECONDARY MECHANISM OF THE OXIDATION OF BENZENE!!* !**********************************************************************************! !REACTIONS OF ORTHOBENZOQUINONE! OC6H4O=>C5H4O#+B2CO 1.0E12 0.0 40.0E3 !! OC6H4O+R1H=>2B2CO+C2H2+R10C2H3V 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! OC6H4O+R1H=>H2+2B2CO+C2H2+R9C2H 1.6E6 2.5 9.8E3 !estimated! OC6H4O+R2OH=>H2O+2B2CO+C2H2+R9C2H 4.4E6 2.0 1.4E3 !estimated! !estimated as the metathesis of 4 tertiary vinylic H-atoms (HEYBERGER02)! !REACTIONS OF PHENOL AND DERIVED RADICALS! C6H5OH#=C5H6#+B2CO 1.0E12 0.0 61.2E3 !! C6H5OH#+O2=R3OOH+C6H5O# 1.0E13 0.0 38.9E3 !! C6H5OH#+B1O=OC6H4OH+R1H 1.6E13 0.0 3.4E3 !estimated! !as the addition of O-atoms to toluene (DACOSTA01)! C6H5OH#+R1H=C6H5O#+H2 1.2E14 0.0 12.4E3 !! C6H5OH#+B1O=C6H5O#+R2OH 1.3E13 0.0 2.9E3 !! C6H5OH#+R2OH=C6H5O#+H2O 1.4E8 1.4 -0.96E3 !! C6H5OH#+R3OOH=C6H5O#+H2O2 1.0E12 0.0 10.0E3 !! C6H5OH#+R4CH3=C6H5O#+CH4 1.8E11 0.0 7.7E3 !! C6H5OH#+C6H5#=C6H5O#+C6H6# 4.9E12 0.0 4.4E3 !! !C6H5OH#+C5H5#=C6H5O#+C5H6# 4.9E11 0.0 9.4E3 !estimated! !C6H5OH#+C3H5Y=C6H5O#+C3H6Y 4.9E11 0.0 9.4E3 !estimated! !C6H5OH#+iC4H5=C6H5O#+C4H6Z2 4.9E11 0.0 9.4E3 !estimated! C6H5OH#+C5H5#=C6H5O#+C5H6# 2.67e14 0.0 25.238e3 !mf C6H5OH#+C3H5Y=C6H5O#+C3H6Y 2.67e14 0.0 25.238e3 !mf C6H5OH#+iC4H5=C6H5O#+C4H6Z2 2.67e14 0.0 25.238e3 !mf !A/10 and 5 kcal/mol more than C6H5# because of the stabilization! C6H5OH#+R1H=C6H4OH#+H2 1.7E14 0.0 16.0E3 !! C6H5OH#+B1O=C6H4OH#+R2OH 2.0E13 0.0 14.7E3 !estimated! C6H5OH#+R2OH=C6H4OH#+H2O 1.4E13 0.0 4.6E3 !! C6H5OH#+R3OOH=C6H4OH#+H2O2 4.0E11 0.0 28.9E3 !estimated! C6H5OH#+R4CH3=C6H4OH#+CH4 2.0E12 0.0 15.0E3 !estimated! !as the H-abstractions from benzene! C6H4OH#+O2=OC6H4OH+B1O 2.1E13 0.0 6.1E3 !estimated! !as for phenyl radicals (FRANCK94)! C6H4OH#+R1H=C6H5OH# 1.0E14 0.0 0.0 !estimated! C6H4OH#+R4CH3=HOC6H4CH3 5.0E12 0.0 0.0 !mf !REACTIONS OF CYCLOPENTADIENE AND DERIVED RADICALS! C5H6#+O2=>C5H5#+R3OOH 1.4E12 0.0 31.6E3 !! !C5H6#+R1H=C5H7# 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! C5H6#+B1O=>C5H5O#+R1H 8.9E12 -0.15 590.0 !! C5H6#+R1H=C5H5#+H2 2.8E13 0.0 2.0E3 !! C5H6#+B1O=C5H5#+R2OH 4.8E4 2.7 1.1E3 !! C5H6#+R2OH=C5H5#+H2O 3.1E6 2.0 0.0 !! C5H6#+R3OOH=C5H5#+H2O2 1.1E4 2.6 12.9E3 !! C5H6#+R4CH3=C5H5#+CH4 1.8E-1 4.0 0.0 !! C5H6#+C3H5Y=C5H5#+C3H6Y 1.6E12 0.0 15.1E3 !astoluene! C5H6#+nC4H5=C5H5#+C4H6Z2 1.6E12 0.0 11.1E3 !astoluene! C5H6#+iC4H5=C5H5#+C4H6Z2 1.6E12 0.0 15.1E3 !astoluene! !C5H6#+C3H5Y=C5H5#+C3H6Y 6.0E12 0.0 0.0 !estimated! !C5H6#+nC4H5=C5H5#+C4H6Z2 6.0E12 0.0 0.0 !estimated! !C5H6#+iC4H5=C5H5#+C4H6Z2 6.0E12 0.0 0.0 !! !C5H7#=>C2H2+C3H5Y 2.0E13 0.0 35.5E3 !estimated! !Breaking of a Csp3-Csp2 bond in an alkenyl radical as proposed by HEYBERGER02! !C5H7#+O2=C5H6#+R3OOH 7.9E11 0.0 5.0E3 !estimated! !oxidation of an alkylic radical! !REACTIONS OF CYCLOPENTADIONE AND DERIVED RADICALS! C5H4O#=>2C2H2+B2CO 5.7E32 -6.76 68.5E3 !! !C5H4O#=B2CO+C4H4 1.00e12 0.0 53000 ! roda PENGLOAN! C5H4O#+R1H=B2CO+nC4H5 2.6E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to two tertiary C (HEYBERGER02)! C5H4O#+B1O=C4H4+CO2 1.0E13 0.0 2.0E3 !! C5H4O#+R1H=C5H3O#+H2 8.13E7 2.031 15.88E3 !MF idem C6H6#+R1H=C6H5#+H2 C5H4O#+B1O=C5H3O#+R2OH 1.4E13 0.0 14.7E3 !! C5H4O#+R2OH=C5H3O#+H2O 1.1E8 1.42 1.4E3 !! C5H3O#=>C2H2+B2CO+R9C2H 2.0E13 0.0 51.0E3 !estimated! !estimated as the decomposition of lC6H5! C5H3O#+O2=>CO2+C2H2+R12CHCOZ 9.7E58 -13.47 38.2E3 !! C5H5OH#+R1H=C5H5O#+H2 4.0E13 0.0 6.1E3 !! C5H5OH#+B1O=C5H5O#+R2OH 1.0E13 0.0 4.6E3 !! C5H5OH#+R2OH=C5H5O#+H2O 1.0E13 0.0 1.7E3 !! !Estimated from the same reaction for CH3OH! C5H5OH#+R1H=C5H4OH#+H2 1.4E13 0.0 2.0E3 !estimated! C5H5OH#+B1O=C5H4OH#+R2OH 4.8E4 2.7 1.1E3 !estimated! C5H5OH#+R2OH=C5H4OH#+H2O 1.5E6 2.0 0.0E3 !estimated! !estimated from the same reaction for cyclopentadiene! !REACTIONS OF VINYLKETENE! !additions decomposition C4H4O+R1H=>R10C2H3V+CH2COZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>C2H4Z+R12CHCOZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>sC3H5+B2CO 1.3E13 0.0 1.5E3 !estimated! C4H4O+R2OH=>C2H3CHO+R5CHO 1.4E12 0.0 -1.0E3 !estimated! C4H4O+R2OH=>CO2+C3H5Y 1.4E12 0.0 -1.0E3 !estimated! C4H4O+B1O=>R13CH2CHO+R12CHCOZ 6.0E4 2.56 -1.1E3 !estimated! C4H4O+B1O=>2CH2COZ 6.0E4 2.56 -1.1E3 !estimated! !estimated as the addition of radicals to a double bond (HEYBERGER02)! !metatheses/decomposition C4H4O+R1H=>C2H2+R12CHCOZ+H2 8.2E5 2.5 12.3E3 !estimated! C4H4O+R1H=>C3H3+B2CO+H2 4.1E5 2.5 9.8E3 !estimated! C4H4O+R2OH=>C2H2+R12CHCOZ+H2O 2.2E6 2.0 2.8E3 !estimated! C4H4O+R2OH=>C3H3+B2CO+H2O 1.1E6 2.0 1.5E3 !estimated! C4H4O+B1O=>C2H2+R12CHCOZ+R2OH 1.2E11 0.7 8.7E3 !estimated! C4H4O+B1O=>C3H3+B2CO+R2OH 6.0E10 0.7 8.7E3 !estimated! !estimated as the metatheses of vinylic H-atoms (HEYBERGER02)! !**********************************************************************************! !* *! !* MECHANISM FOR THE GAS PHASE OXIDATION OF TOLUENE *! !* *! !* efficiency coefficients for O2, CO, CO2, H2O, N2, AR, HE, C6H6# and toluene*! !* *! !**********************************************************************************! !**********************************************************************************! !* *! !* PRIMARY MECHANISM OF THE OXIDATION OF TOLUENE *! !* *! !**********************************************************************************! !********************************! !*REACTIONS OF TOLUENE MOLECULES*! !********************************! !**UMIMOLECULAR INITITIATIONS toluene=benzyl+R1H 2.09E15 0.0 87.51E3 !! Zhenyu toluene=C6H5#+R4CH3 2.66E16 0.0 97.88E3 ! Zhenyu !**BIMOLECULAR INITITIATION toluene+O2=benzyl+R3OOH 1.8E12 0.0 39.7E3 !! !toluene+O2=benzyl+R3OOH 2.18e7 2.50 46045 !mf! !**ADDITIONS toluene+R1H=C6H6#+R4CH3 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet Zhenyu toluene+B1O=OC6H4CH3+R1H 1.7E13 0.0 3.6E3 !! !toluene+R2OH=HOC6H4CH3+R1H 2.3E12 0.0 -0.36E3 !! toluene+R2OH=HOC6H4CH3+R1H 1.3E13 0.0 10.6E3 !as benzene! toluene+R2OH=C6H5OH#+R4CH3 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 Zhenyu !toluene+R2OH=C6H5OH#+R4CH3 1E5 2.58 1134.0 !Olive as benzene+OH !**METATHESES !**METATHESES WITH ABSTRACTION OF BENZYLIC H-ATOM toluene+R1H=benzyl+H2 2.92E6 2.372 5.81E3 !Calcul CBS-QB3 Fournet Zhenyu toluene+B1O=benzyl+R2OH 6.3E11 0.0 0.0 !! toluene+R2OH=benzyl+H2O 5.2E09 1.0 0.87E3 !! toluene+R3OOH=benzyl+H2O2 4.0E11 0.0 14.0E3 !! toluene+R4CH3=benzyl+CH4 3.91E0 3.76 6.98E3 !Calcul CBS-QB3 Fournet Zhenyu ! ajout MF toluene+R7CH3O=benzyl+CH3OH 2.12E+10 0.0 3000.0 !PITZ2001 toluene+R8CH3OO=benzyl+CH3OOH 1.02E+04 2.5 12339.3 !PITZ2001 !toluene+R5CHO=benzyl+HCHO 3.77E13 0.0 23.7874E3 !MEHL 09 Zhenyu benzyl+HCHO = toluene+R5CHO 1.26e8 1.9 18.183E3 benzyl+CH3CHO = toluene+R14CH3CO 1.26e8 1.9 18.183E3 toluene+R10C2H3V=benzyl+C2H4Z 4.0e12 0.0 8.0e3 !! toluene+C3H5Y=benzyl+C3H6Y 1.6E12 0.0 15.1E3 !! toluene+C3H3=benzyl+pC3H4 1.6E12 0.0 15.1E3 !! toluene+iC4H5=benzyl+C4H6Z2 1.6E12 0.0 15.1E3 !! toluene+nC4H5=benzyl+C4H6Z2 1.6E12 0.0 11.1E3 !! toluene+C5H5#=benzyl+C5H6# 1.6E11 0.0 15.1E3 !! !(a) :Rate constant taken equal to that of the H-abstraction with methyl radicals proposed ! !by COLKETT94 with A divided by 10 for cyclic radicals ! ! and with an activation energy 4 kcal/mol higher for resonnance stabilised radicals! !ajout MF toluene+C6H5O2=benzyl+C6H5OOH 1.02E+04 2.5 12339.3 !PITZ2001 toluene+C6H5#=benzyl+C6H6# 7.9E13 0.0 12.0E3 !! toluene+C6H5O#=benzyl+C6H5OH# 1.6E11 0.0 15.1E3 !! peut etre trop rapide toluene+C6H4CH3=benzyl+toluene 7.9E13 0.0 12.0E3 !! toluene+OC6H4CH3=benzyl+HOC6H4CH3 1.6E11 0.0 15.1E3 !! toluene+C6H5CH2OO=benzyl+C6H5CH2OOH 4.0E11 0.0 14.0E3 !! toluene+C6H5CH2O=benzyl+C6H5CH2OH 1.6E11 0.0 11.1E3 !! toluene+HOC6H4CH2=benzyl+HOC6H4CH3 1.6E11 0.0 15.1E3 !! !(b) :Rate constant taken equal to that of the H-abstraction with phenyl radicals proposed ! !by HECKMANN96! !(c) :Rate constant taken equal to that of the H-abstraction with HO2 radicals proposed ! !by BAULCH94! !**METATHESES WITH ABSTRACTION OF PHENYLIC H-ATOM! toluene+R1H=C6H4CH3+H2 1.22E08 2.031 15.88E3 !as C6H6#+R1H=C6H5#+H2 CBS-QB3 Fournet Zhenyu toluene+B1O=C6H4CH3+R2OH 2.0E13 0.0 14.7E3 !! toluene+R2OH=C6H4CH3+H2O 1.36E4 2.7 0.6196E3 !! in Sakai07 Zhenyu toluene+R3OOH=C6H4CH3+H2O2 9.2E12 0.0 28.81E3 !! in Sakai07 Zhenyu toluene+R4CH3=C6H4CH3+CH4 2.07E0 3.861 13.3E3 !as C6H6#+R4CH3=C6H5#+CH4 CBS-QB3 Fournet Zhenyu !******************************! !*REACTIONS OF BENZYL RADICALS*! !******************************! !**DECOMPOSITION BY BETA-SCISSION benzyl=>C5H5#+C2H2 6.0E13 0.0 70.0E3 !! benzyl=>C3H3+C4H4 2.0E14 0.0 83.6E3 !! !**REACTIONS WITH OXYGEN benzyl+O2=C6H5CH2OO 4.6E11 0.0 -377.0 !! benzyl+O2=C6H5CH2O+B1O 6.3E12 0.0 40.0E3 !! !**TERMINATION REACTIONS benzyl+B1O=C6H5#+HCHO 3.5E13 0.0 0.0 !! benzyl+B1O=C6H5CHO+R1H 1.0E14 0.0 0.0 !! !(e) : This rate constant is that proposed by divided by 4 !(LINSTEDT96?? has used 3.5E13)! benzyl+R8CH3OO=>C6H5CH2O+R7CH3O 5.0E12 0.0 0.0 benzyl+R17C2H5OO=>C6H5CH2O+R15C2H5O 5.0E12 0.0 0.0 benzyl+R2OH=C6H5CH2OH 2.0E13 0.0 0.0 !! !MFbenzyl+R3OOH=C6H5CH2OOH 5.0E12 0.0 0.0 !! benzyl+R3OOH=C6H5CH2OOH 8.21E4 2.20 -5.13E3 !MF! 2benzyl=bibenzyl 5.01E12 0.0 0.454E3 !! in Sakai07 Zhenyu etC6H5 = benzyl + R4CH3 6.1e15 0.0 75120 !! !*************************************! !*REACTIONS OF METHYL PHENYL RADICALS*! !*************************************! !**reactions with oxygen !mfC6H4CH3+O2=OC6H4CH3+B1O 2.6E13 0.0 6.1E3 !! !mfC6H4CH3+O2=OC6H4O+R4CH3 3.0E13 0.0 9.0E3 !! !(f) : Rate constant taken equal to that of the similar reaction in the case of phenyl! !radicals! !ajout mf C6H4CH3+O2=>OOC6H4CH3 3.72E13 -0.22 -711 !2008DAS/BOZ3566-3575 OOC6H4CH3=>C6H4CH3+O2 6.36E19 -1.372 48.74E3 !2008DAS/BOZ3566-3575 OOC6H4CH3=>OC6H4CH3+B1O 1.27E15 -0.25 3.85E4 !2008DAS/BOZ3566-3575 OOC6H4CH3=>OC6H4O+R4CH3 5.0E11 0.00 46400 ! !***termination reactions! C6H4CH3+R1H=toluene 1.0E14 0.0 0.0 !! !(g) : Rate constant taken equal to that of the recombination of H atoms with alkyl ! !radicals as proposed by Allara! C6H4CH3+B1O=OC6H4CH3 1.0E14 0.0 0.0 !! C6H4CH3+R2OH=HOC6H4CH3 1.0E13 0.0 0.0 !! C6H4CH3+R4CH3=C8H10# 1.2E06 1.96 -3.7E3 !! !(fbis) : Rate constant taken equal to that of the similar reaction in the case of phenyl! !radicals: Rao, skinner, 1989 J.P.C. (93,1864)! C6H4CH3+R3OOH=OC6H4CH3+R2OH 5.0E12 0.0 0.0 !! C6H4CH3 +R1H = benzyl + R1H 1.0E13 0.0 0.0 !! !*************************************! !*REACTIONS OF BENZYL PEROXY RADICALS*! !*************************************! !**isomerisation-decomposition reactions C6H5CH2OO=C6H5CHO+R2OH 3.4E9 1.0 37.5E3 !! !(h) : Rate constant of the isomerisation :! !A = ekbT/h x rpd x exp ((Dnirotx3.5)/R), Ea = 23 (4 membered transition ring)! !+ 14.5 (secondary allylic H-atom)! !**Combination reactions !MF C6H5CH2OO+R1H=C6H5CH2OOH 1.0E14 0.0 0.0E3 !! !**dispropotionnation reactions! C6H5CH2OO+R3OOH=C6H5CH2OOH+O2 2.0E11 0.0 -1.3E3 !! 2C6H5CH2OO=C6H5CH2OH+C6H5CHO+O2 1.4E10 0.0 -725.0 !! C6H5CH2OO+C6H5CH2OO=2C6H5CH2O+O2 6.3E10 0.0 -725.0 !! !(i) : Rate constant taken equal to that the disproportionnation of peroxyalkyl radicals ! !as proposed by Warth! ! ajout MF C6H5CH2OO+R1H=C6H5CH2O+R2OH 3.80E14 -0.19 1.89E3 ! C6H5CH2OO+R1H=C6H5CH2OOH 4.35e60 -15.92 11.40E3 ! C6H5CH2OO+R1H=benzyl+R3OOH 1.96E4 2.47 1.43E3 ! !*************************************! !*REACTIONS OF BENZYL ALCOXY RADICALS*! !*************************************! !**Decomposition by beta-scission ************ !C6H5CH2O=R1H+C6H5CHO 2.0E13 0.0 27.5E3 !! INHIBE !C6H5CH2O=C6H5#+HCHO 2.0E13 0.0 27.5E3 !! ACCELERE !DH = 23.59 kcal/mol! !(j) For these beta-scissions involving the breaking of a C-C or a C-H bond, A-factor ! !is an average value for beta-scissions [Heyberger] and activation energies have been! ! estimated from thermochemistry and to obtain the best results! C6H5CH2O=R1H+C6H5CHO 5.26E28 -5.081 22.25E3 !mf! C6H5CH2O=C6H6#+R5CHO 2.37E32 -6.095 28.81E3 !mf! C6H5CH2O=C6H5#+HCHO 7.21E33 -6.21 36.85E3 !mf! !C6H5CH2O=R1H+C6H5CHO 1.00e14 0.00 2.91e4 !mf! !C6H5CH2O=C6H5#+HCHO 1.46e20 -2.00 3.51e4 !mf! !***reactions with oxygen C6H5CH2O+O2=R3OOH+C6H5CHO 6.0E10 0.0 1.6E3 !! !(k) : Rate constant taken equal to that of the similar reaction in the case of ethoxy! !radicals as proposed by BAULCH92! !*******************************! !*REACTIONS OF CRESOXY RADICALS*! !*******************************! !**OC6H4CH3=HOC6H4CH2 2.9E9 1.0 3.2E3 !! !(h') : Rate constant of the isomerisation :! !A = ekbT/h x rpd x exp ((Dnirotx3.5)/R), Ea = 5.9 + 5 (5 membered transition ring)! !+ 7.3 (primary alkyllic H-atom by CH3O)! !OC6H4CH3=HOC6H4CH2 1.1E9 1.0 22.9E3 ! ! A x2/5 only for ortho isomere, Ea= 5.9(RSE)+17 (H allylique p by ROO. close bde) !**CO elimination with rearrangement !OC6H4CH3=>R1H+C6H6#+B2CO 7.5E11 0.0 43.8E3 !! OC6H4CH3=>R1H+C6H6#+B2CO 3.0E11 0.0 43.8E3 !! !OC6H4CH3=>R10C2H3V+C4H4+B2CO 3.0E11 0.0 43.8E3!! !OC6H4CH3=>C2H2+iC4H5+B2CO 3.0E11 0.0 43.8E3 !! OC6H4CH3=>C2H2+C4H4+R1H+B2CO 3.0E11 0.0 43.8E3 !! OC6H4CH3=>C3H3+aC3H4+B2CO 1.5E11 0.0 43.8E3 !! !**termination reactions! OC6H4CH3+R1H=HOC6H4CH3 1.0E14 0.0 0.0E3 !! !**********************************************************************************! !* *! !* SECONDARY MECHANISM OF THE OXIDATION OF TOLUENE *! !* *! !**********************************************************************************! !************************************************! !*REACTIONS OF BENZALDEHYDE AND DERIVED RADICALS*! !************************************************! ! Amorcage !C6H5CHO+O2=C6H5CO+R3OOH 2.0E13 0.0 38.9E3 !! C6H5CHO+O2=C6H5CO+R3OOH 7.0E11 0.0 39.5E3 !RODA RODA C6H5CHO = C6H5CO + R1H 3.98E15 0.0 83.74E3 !NIST GRELA86! ! Addition C6H5CHO+R1H=C6H6#+R5CHO 5.8E13 0.0 8.1E3 !! !(m) : Rate constant taken equal to that of the same reaction in the case of toluene! ! Metatheses C6H5CHO+R1H=C6H5CO+H2 4.0E13 0.0 3.2E3 !! !(n) : Rate constant estimated from the parameters proposed by WARNATZ84 for acetaldehyde! !with an activation energy 1 kcal/mol lower due to the resonnance stabilisation of the! ! obtained radical! C6H5CHO+B1O=C6H5CO+R2OH 6.0E12 0.0 1.8E3 !! C6H5CHO+R2OH=C6H5CO+H2O 7.8E12 0.0 0.0 !! C6H5CHO+R3OOH=C6H5CO+H2O2 3.0E12 0.0 11.0E3 !! C6H5CHO+R4CH3=C6H5CO+CH4 2.0E-6 5.6 2.5E3 !MF ! C6H5CHO+R11C2H5=C6H5CO+C2H6 1.3E12 0.0 7.5E3 !! !(o) : Rate constant estimated from the parameters proposed by BAULCH94 (HO2, CH3) and by ! !HOLHEIN70 (C2H5) for acetaldehyde with an activation energy 1 kcal/mol lower due to the ! !resonnance stabilisation of the obtained radical! C6H5CHO+C3H5Y=C6H5CO+C3H6Y 1.3E12 0.0 11.5E3 !! C6H5CHO+iC4H5=C6H5CO+C4H6Z2 1.3E12 0.0 11.5E3 !! C6H5CHO+nC4H5=C6H5CO+C4H6Z2 1.3E12 0.0 7.5E3 !! C6H5CHO+benzyl=toluene+C6H5CO 1.3E11 0.0 11.5E3 ! C6H5CHO+C6H5O#=C6H5CO+C6H5OH# 1.3E11 0.0 11.5E3 ! C6H5CHO+OC6H4CH3=C6H5CO+HOC6H4CH3 1.3E11 0.0 11.5E3 ! C6H5CHO+C5H5#=C6H5CO+C5H6# 1.3E11 0.0 11.5E3 ! !(p) :Rate constant taken equal to that of the H-abstraction with ethyl radicals ! ! with A divided by 10 for cyclic radicals and with an activation energy ! !4 kcal/mol higher for resonnance stabilised radicals! C6H5CHO+HOC6H4CH2=C6H5CO+HOC6H4CH3 1.3E11 0.0 11.5E3 ! C6H5CHO+C6H5#=C6H5CO+C6H6# 1.3E11 0.0 11.5E3 ! C6H5CO=C6H5#+B2CO 4E14 0.0 29.5e3 !! !Author(s): Solly, R.K.; Benson, S.W. !Title: Kinetics of the gas-phase unimolecular decomposition of the benzoyl radical !Journal: J. Am. Chem. Soc. !Volume: 93 !Page(s): 2127 !Year: 1971 !***********************************! !*REACTIONS OF BENZYL HYDROPEROXYDE*! !***********************************! !MFC6H5CH2OOH=C6H5CH2O+R2OH 1.5E16 0.0 42.0E3 !! !(r) : Rate constant taken equal to that the decomposition of hydroperoxide species ! ! proposed by Bounaceur ! !MFC6H5CH2OOH=C6H5CH2O+R2OH 2.03E47 -10.27 50.71E3 ! C6H5CH2OOH=C6H5CH2O+R2OH 3.29E13 0.42 39.89E3 !MF C6H5CH2OOH=C6H5CHO+H2O 7.45E8 1.19 46.04E3 !MF !******************************************! !*REACTIONS OF CRESOL AND DERIVED RADICALS*! !******************************************! ! amorcage HOC6H4CH3+O2=OC6H4CH3+R3OOH 1.0E13 0.0 38.9E3 !! ralenti !A=1E13 pour phenol! !(s) : Rate constant taken equal to that of the same reaction for phenol ! !HOC6H4CH3+O2=HOC6H4CH2+R3OOH 2.1E13 0.0 38.0E3 !! HOC6H4CH3+O2=HOC6H4CH2+R3OOH 2.1E12 0.0 38.6E3 !RODA ! ! addition HOC6H4CH3+R1H=C6H5OH#+R4CH3 5.8E13 0.0 8.1E3 !! !(t) : Rate constant taken equal to that of the same reaction for toluene ! !HOC6H4CH2+B1O=C6H4OH#+HCHO 8E13 0.0 0.0 ! metatheses HOC6H4CH3+R1H=OC6H4CH3+H2 1.2E14 0.0 12.4E3 !! HOC6H4CH3+B1O=OC6H4CH3+R2OH 1.3E13 0.0 2.9E3 !! HOC6H4CH3+R2OH=OC6H4CH3+H2O 1.4E8 1.4 -0.96E3 !! HOC6H4CH3+R3OOH=OC6H4CH3+H2O2 1.0E12 0.0 10.0E3 !! HOC6H4CH3+R4CH3=OC6H4CH3+CH4 1.8E11 0.0 7.7E3 !! HOC6H4CH3+C6H5#=OC6H4CH3+C6H6# 4.9E12 0.0 4.4E3 !! HOC6H4CH3+C5H5#=OC6H4CH3+C5H6# 4.9E11 0.0 9.4E3 !! HOC6H4CH3+C3H5Y=OC6H4CH3+C3H6Y 4.9E11 0.0 9.4E3 !! HOC6H4CH3+iC4H5=OC6H4CH3+C4H6Z2 4.9E11 0.0 9.4E3 !! HOC6H4CH3+C6H5O#=OC6H4CH3+C6H5OH# 4.9E11 0.0 9.4E3 !! HOC6H4CH3+R1H=HOC6H4CH2+H2 1.2E14 0.0 8.4E3 !! HOC6H4CH3+B1O=HOC6H4CH2+R2OH 6.3E11 0.0 0.0 !! HOC6H4CH3+R2OH=HOC6H4CH2+H2O 5.2E9 1.0 0.87E3 !! HOC6H4CH3+R3OOH=HOC6H4CH2+H2O2 4.0E11 0.0 14.0E3 !! HOC6H4CH3+R4CH3=HOC6H4CH2+CH4 1.6E12 0.0 11.1E3 !! HOC6H4CH3+C3H5Y=HOC6H4CH2+C3H6Y 1.6E12 0.0 15.1E3 !! HOC6H4CH3+C3H3=HOC6H4CH2+pC3H4 1.6E12 0.0 15.1E3 !! HOC6H4CH3+iC4H5=HOC6H4CH2+C4H6Z2 1.6E12 0.0 15.1E3 !! HOC6H4CH3+nC4H5=HOC6H4CH2+C4H6Z2 1.6E12 0.0 11.1E3 !! HOC6H4CH3+C5H5#=HOC6H4CH2+C5H6# 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H5#=HOC6H4CH2+C6H6# 7.9E13 0.0 12.0E3 !! HOC6H4CH3+C6H5O#=HOC6H4CH2+C6H5OH# 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H4CH3=HOC6H4CH2+toluene 7.9E13 0.0 12.0E3 !! HOC6H4CH3+OC6H4CH3=HOC6H4CH2+HOC6H4CH3 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H5CH2OO=HOC6H4CH2+C6H5CH2OOH 4.0E11 0.0 14.0E3 !! HOC6H4CH3+C6H5CH2O=HOC6H4CH2+C6H5CH2OH 1.6E11 0.0 11.1E3 !! HOC6H4CH2+O2=HOC6H4CH2OO 4.6E11 0.0 -377.0 !! HOC6H4CH2+O2=HOC6H4CH2O+B1O 6.3E12 0.0 40.0E3 !! HOC6H4CH2+R3OOH=HOC6H4CH2O+R2OH 5.0E12 0.0 0.0 !! !(u) : Rate constant taken equal to that of the same reaction for benzyl radicals ! HOC6H4CH2+R1H=HOC6H4CH3 1.0E14 0.0 0.0 !! HOC6H4CH2+R4CH3=C6H5OH#+C2H4Z 5.0E12 0.0 0.0 !! HOC6H4CH2OO=C6H4OHCHO+R2OH 3.4E9 1.0 37.5E3 !! !(v) : Rate constant taken equal to that of the same reaction for benzyl peroxy radicals ! HOC6H4CH2O=R1H+C6H4OHCHO 2.0E13 0.0 27.5E3 !! HOC6H4CH2O=C6H4OH#+HCHO 2.0E13 0.0 27.5E3 !! HOC6H4CH2O+O2=R3OOH+C6H4OHCHO 6.0E10 0.0 1.6E3 !! !(w) : Rate constant taken equal to that of the same reaction for benzyl alcoxy radicals ! C6H4OHCHO+R1H=C6H4OHCO+H2 4.0E13 0.0 3.2E3 !! C6H4OHCHO+B1O=C6H4OHCO+R2OH 6.0E12 0.0 1.8E3 !! C6H4OHCHO+R2OH=C6H4OHCO+H2O 7.8E12 0.0 0.0 !! C6H4OHCHO+R3OOH=C6H4OHCO+H2O2 3.0E12 0.0 11.0E3 !! C6H4OHCHO+R4CH3=C6H4OHCO+CH4 2.0E-6 5.6 1.5E3 !! !(x) : Rate constant taken equal to that of the same reaction for benzaldehyde ! C6H4OHCO=C6H4OH#+B2CO 2.0E13 0.0 30.5E3 ! !(y) : Rate constant taken equal to that of the same reaction for C6H5CO radicals ! !************************************************! !*REACTIONS OF BENZYLALCOOL AND DERIVED RADICALS*! !************************************************! C6H5CH2OH+O2=R3OOH+C6H5CHOH 1.4E12 0.0 34.0E3 !RODA ! !C6H5CH2OH+O2=C6H5CH2O+R3OOH 2.0E14 0.0 41.4E3 !! C6H5CH2OH+R1H=C6H6#+R6CH2OH 5.8E13 0.0 8.1E3 !! C6H5CH2OH+R1H=C6H5CHOH+H2 8.0E13 0.0 6.4E3 !! C6H5CH2OH+B1O=C6H5CHOH+R2OH 4.2E11 0.0 -2.0E3 !! C6H5CH2OH+R2OH=C6H5CHOH+H2O 3.5E9 1.0 -1.13E3 !! C6H5CH2OH+R3OOH=C6H5CHOH+H2O2 2.7E11 0.0 12.0E3 !! C6H5CH2OH+R4CH3=C6H5CHOH+CH4 1.1E12 0.0 9.1E3 !! C6H5CH2OH+C3H5Y=C6H5CHOH+C3H6Y 1.1E12 0.0 13.1E3 !! C6H5CH2OH+iC4H5=C6H5CHOH+C4H6Z2 1.1E12 0.0 13.1E3 !! C6H5CH2OH+nC4H5=C6H5CHOH+C4H6Z2 1.112 0.0 13.1E3 !! C6H5CH2OH+C6H5#=C6H5CHOH+C6H6# 5.2E13 0.0 10.0E3 !! C6H5CH2OH+C6H4CH3=C6H5CHOH+toluene 5.2E13 0.0 10.0E3 !! C6H5CH2OH+C6H5O#=C6H5CHOH+C6H5OH# 1.1E11 0.0 13.1E3 !! C6H5CH2OH+benzyl=C6H5CHOH+toluene 1.1E11 0.0 13.1E3 !! C6H5CH2OH+OC6H4CH3=C6H5CHOH+HOC6H4CH3 1.1E11 0.0 13.1E3 !! C6H5CH2OH+HOC6H4CH2=C6H5CHOH+HOC6H4CH3 1.1E11 0.0 13.1E3 !! C6H5CH2OH+C5H5#=C6H5CHOH+C5H6# 1.1E11 0.0 13.1E3 !! !t': estimated as toluene with A x(2/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due to the OH substitution! C6H5CHOH=C6H5CHO+R1H 2.0E13 0. 36.373E3 !MF DHr=36.79 correlation baptiste E=0.6*DHr+14.3 !R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !************************************************! !*REACTIONS OF ETHYLBENZENE AND DERIVED RADICALS*! !************************************************! !** Amorçages monomoléculaires etC6H5 = R1H + C8H9# 4.3E14 0.0 83.6E3 !! !** Amorçages bimoléculaires etC6H5+O2=C8H9#+R3OOH 1.4E12 0.0 34.0E3 !! etC6H5+O2=C8H9#-1+R3OOH 1.2E13 0.0 49.0E3 !! !** Additions ipso etC6H5+R1H=C6H6#+R11C2H5 5.8E13 0.0 8.1E3 !! !** Metatheses etC6H5+R1H=C8H9#+H2 8.0E13 0.0 6.4E3 !! etC6H5+B1O=C8H9#+R2OH 4.2E11 0.0 -2.0 !! etC6H5+R2OH=C8H9#+H2O 3.5E9 1.0 -1.13E3 !! etC6H5+R3OOH=C8H9#+H2O2 2.7E11 0.0 12.0E3 !! etC6H5+R4CH3=C8H9#+CH4 1.1E12 0.0 9.1E3 !! etC6H5+C3H5Y=C8H9#+C3H6Y 1.1E12 0.0 13.1E3 !! etC6H5+iC4H5=C8H9#+C4H6Z2 1.1E12 0.0 13.1E3 !! etC6H5+nC4H5=C8H9#+C4H6Z2 1.1E12 0.0 13.1E3 !! etC6H5+C6H5O#=C8H9#+C6H5OH# 1.1E11 0.0 13.1E3 !! etC6H5+benzyl=C8H9#+toluene 1.1E11 0.0 13.1E3 !! etC6H5+OC6H4CH3=C8H9#+HOC6H4CH3 1.1E11 0.0 13.1E3 !! etC6H5+HOC6H4CH2=C8H9#+HOC6H4CH3 1.1E11 0.0 13.1E3 !! etC6H5+C5H5#=C8H9#+C5H6# 1.1E11 0.0 13.1E3 !! !t": estimated as toluene with A x(2/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due secondary H atoms instead of primary! etC6H5+R1H=C8H9#-1+H2 7.2E8 1.5 6.79E3 !MF correlation Dean-Bozzelli 2000 etC6H5+B1O=C8H9#-1+R2OH 5.1E8 1.5 5.05E3 !MF correlation Dean-Bozzelli 2000 etC6H5+R2OH=C8H9#-1+H2O 3.6E6 2.0 4.82E2 !MF correlation Dean-Bozzelli 2000 etC6H5+R3OOH=C8H9#-1+H2O2 4.2E4 2.69 1.85E4 !MF correlation Dean-Bozzelli 2000 etC6H5+R4CH3=C8H9#-1+CH4 2.43E6 1.87 1.03E4 !MF correlation Dean-Bozzelli 2000 !mfetC6H5+C6H5#=C6H6#+C8H9# 5.27E13 0.0 12.0E3 !ajout MF as 2/3 toluene ! etC6H5+C6H5#=C6H6#+C8H9# 5.27E13 0.0 9.0E3 !test mf etC6H5+C6H5#=C6H6#+C8H9#-1 5.85E10 0.0 3.83E3 !ajout MF as C5H12/4 ! Ajout ipso MF etC6H5+B1O=C6H5O#+R11C2H5 1.7E13 0.0 3.6E3 !MF as toluene !! etC6H5+R2OH=C6H5OH#+R11C2H5 1.3E13 0.0 10.6E3 !MF as toluene as benzene !etC6H5+R4CH3=toluene+R11C2H5 1.2E12 0.0 1.59E4 !MF as benzene etC6H5+R4CH3=toluene+R11C2H5 1.2E12 0.0 1.24E4 ! MF as benzene-kcal !** Decompositions C8H9#-1=C2H4Z+C6H5# 2.0E13 0.0 35.5E3 !MF correlation exgas C8H9# =R1H+styrene 3.1e13 0.0 50670 ! C8H9#-1=R1H+styrene 4.0E13 0.0 33.58E3 !MF !** Reactions of derived radicals C8H9#+O2=R3OOH+styrene 6.90E11 0.0 15.2E3 !! !C8H9#+R3OOH=R2OH+R4CH3+C6H5CHO 3.27E12 0.0 0.0 !MF as but-3-en-1-oxy !C8H9#+R3OOH=R2OH+R1H+C6H5COCH3 7.80E10 0.0 0.0 !MF as but-3-en-1-oxy !C8H9#+R3OOH=>R2OH+C6H5#+CH3CHO 2.54E11 0.0 0.0 !MF as but-3-en-1-oxy C8H9#+R3OOH=C8H9#OOH 3.60E12 0.0 0.0 !MF KINGAS C8H9#OOH=H2O+C6H5COCH3 1.28E07 2.25 44950 !MF C8H9#OOH=R2OH+C8H9#O 5.00E15 0.0 42500 !MF C8H9#O=R4CH3+C6H5CHO 2.69E13 0.0 12117 !MF as but-3-en-1-oxy C8H9#O=R1H+C6H5COCH3 9.77E12 0.0 17256 !MF as but-3-en-1-oxy C8H9#O=C6H5#+CH3CHO 1.74E14 0.0 20458 !MF as but-3-en-1-oxy C8H9#-1+O2=R3OOH+styrene 2.60E11 0.0 2.5E3 C8H9#-1+R3OOH=R2OH+HCHO+benzyl 5.00E12 0.0 0.0 !! !*******************************************! !*REACTIONS OF STYRENE AND DERIVED RADICALS*! !*******************************************! styrene+O2=R3OOH+C6H5C2H2 2.0E13 0.0 57.9E3 !! !C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! !styrene+B1O=C6H5#+R13CH2CHO 3.0E08 1.45 0.9E3 !! ! ENLEVE PAR BENOIT ET PAG styrene+R2OH=benzyl+HCHO 1.4E12 0.0 -0.9E3 ! !C4H6Z2+B1O=C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! !C4H6Z2+R2OH=C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! !C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! styrene+R1H=C6H5C2H2+H2 3.3E5 2.53 9.2E3 !MF! styrene+R2OH=C6H5C2H2+H2O 1.5E6 2.0 0.4E3 !! styrene+R4CH3=C6H5C2H2+CH4 3.5E13 0.0 15.5E3 ! styrene+B1O=C6H5CH2CHO 1.5E08 1.45 0.9E3 !as butadiene / 2 /2! styrene+B1O=C6H5COCH3 1.5E08 1.45 0.9E3 ! as butadiene / 2 /2! styrene+R3OOH=>C6H5CH2CHO+R2OH 1.0E12 0.0 14200 styrene+R3OOH=>C6H5COCH3+R2OH 1.0E12 0.0 14200. !C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! !C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! !C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C6H5C2H2+O2=C6H5CO+HCHO 4.5E16 -1.39 1.0E3 !! ** !*Addition Zhenyu*! C6H5C2H2+R1H=C6H5#C2H+H2 1.0E13 0.0 0.0 !in Slavinskaya09, R.P. Lindstedt, L.Q. Maurice, Comb. Sci. and Tech. 120 (1996) 119-167. C6H5C2H2+R2OH=C6H5#C2H+H2O 1.0E13 0.0 0.0 !in Slavinskaya09, R.P. Lindstedt, L.Q. Maurice, Comb. Sci. and Tech. 120 (1996) 119-167. ! ajout d'un amorcage Roda C6H5#C2H => C6H5# + R9C2H 2.2e16 0.0 98.0e3 ! MF as toluene !********************************************! !*REACTIONS OF C5H5CCH AND DERIVED RADICALS *! !********************************************! !*Addition Zhenyu*! !C5H5CCH=C5H5#+R9C2H 4.2E15 0.0 125.0E3 !! pC3H4=R9C2H+R4CH3 !C5H5CCH+R1H=C5H5#+C2H2 2.0E10 0.0 0.0 !Lindstedt96 !C5H5CCH+R1H=C3H3+C4H4 6.0E10 0.0 0.0 !Lindstedt96 !C5H5CCH+R2OH=C5H5#+CH2COZ 4.3E11 0.0 -0.8E3 !!pC3H4+R2OH=CH2COZ+R4CH3 !C5H4CCH2=C5H5CCH 2.5E12 0.0 59.0E3 !!aC3H4=pC3H4 !C5H4CCH2+R1H=C5H5CCH+R1H 8.5E12 0.0 2.0E3 !!aC3H4+R1H(+M)=tC3H5(+M) !C5H4CCH2+R2OH=C5H5#+CH2COZ 2.0E12 0.0 -0.2E3 !!aC3H4+R2OH=CH2COZ+R4CH3 !********************************************! !*REACTIONS OF BIBENZYL AND DERIVED RADICALS*! !********************************************! bibenzyl=C14H13#+R1H 1.0E16 0.0 83.66E3 !! in Sakai07 Zhenyu bibenzyl+O2=C14H13#+R3OOH 2.8E12 0.0 35.0E3 !! bibenzyl+R2OH=C14H13#+H2O 7.0E9 1.0 -1.13E3 !! bibenzyl+R3OOH=C14H13#+H2O2 5.4E11 0.0 12.0E3 !! bibenzyl+R4CH3=C14H13#+CH4 2.2E12 0.0 9.1E3 !! bibenzyl+C6H5O#=C14H13#+C6H5OH# 2.2E12 0.0 13.1e3 !! bibenzyl+benzyl=C14H13#+toluene 2.2E12 0.0 9.1E3 !! in Sakai07 Zhenyu bibenzyl+C3H5Y=C14H13#+C3H6Y 2.2E12 0.0 13.1E3 !! !t"': estimated as toluene with A x(4/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due secondary H atoms instead of primary! !Ajout ipso MF bibenzyl+R1H=C6H6#+C8H9#-1 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet as toluene bibenzyl+R2OH=C6H5OH#+C8H9#-1 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 C14H13#=stilbene+R1H 7.94E15 0.0 51.864E3 !! in Sakai07 Zhenyu C14H13#+O2= stilbene+R3OOH 1.6E12 0.00 15200 !as allylique C14H13#+R3OOH=>R2OH+C6H5CHO+benzyl 8.21E4 2.20 -5.13E3 ! as benzyl !********************************************! !*REACTIONS OF STILBENE *! !********************************************! !Ajout Ipso MF stilbene+R1H=>C6H6#+C2H2+C6H5# 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet as toluene stilbene+R2OH=C6H5OH#+C6H5C2H2 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 ! ajout MF stilbene+R2OH=C6H5CHO+benzyl 1.0E13 0.0 5.94E3 ! as C2H4 !********************************************! !*REACTIONS OF C6H5OCH2C6H5 *! !********************************************! !Ajout Ipso MF C6H5OCH2C6H5+R1H=C6H5CH2O+C6H6# 8.51E12 0.0 5813 ! 1990MAN/LOU4127-4134 C6H5CH2O+toluene=C6H5OCH2C6H5+R4CH3 7.8E2 2.884 3220 ! ajout MF C6H5O#+benzyl=C6H5OCH2C6H5 1.0E11 0.0 0.00 ! ajout MF C6H5OCH2C6H5+R2OH=>C6H5#+C6H5CHO+H2O 3.5E09 1.0 0.87E3 ! 2/3 as toluene C6H5OCH2C6H5+R1H=>C6H5#+C6H5CHO+H2 1.95E6 2.372 5.81E3 ! 2/3 as toluene C6H5OCH2C6H5+B1O=>C6H5#+C6H5CHO+R2OH 4.2E11 0.0 0.0 ! 2/3 as toluene !********************************************! !*REACTIONS OF TolOCH2C6H5 *! !********************************************! !Ajout Ipso MF TolOCH2C6H5+R1H=toluene+C6H5CH2O 8.51E12 0.0 5813 ! 1990MAN/LOU4127-4134 ! ajout MF OC6H4CH3+benzyl=TolOCH2C6H5 1.0E11 0.0 0.00 ! C6H4CH3+C6H5CH2O=TolOCH2C6H5 1.0E11 0.0 0.00 ! ! ajout MF TolOCH2C6H5+R2OH=>C6H4CH3+C6H5CHO+H2O 8.75E09 1.0 0.87E3 ! 5/3 as toluene TolOCH2C6H5+R1H=>C6H4CH3+C6H5CHO+H2 4.875E6 2.372 5.81E3 ! 5/3 as toluene TolOCH2C6H5+B1O=>C6H4CH3+C6H5CHO+R2OH 10.5E11 0.0 0.0 ! 5/3 as toluene !********************************************! !*REACTIONS OF PhenolCH2bz *! !********************************************! !Ajout Ipso MF negligeable !C6H5OH#+benzyl=PhenolCH2bz+R1H 1.0E12 0.0 0.00 ! !HOC6H4CH2+C6H6#=PhenolCH2bz+R1H 1.0E12 0.0 0.00 ! ! ajout MF C6H4OH#+benzyl=PhenolCH2bz 1.0E13 0.0 0.00 ! HOC6H4CH2+C6H5#=PhenolCH2bz 1.0E13 0.0 0.00 ! ! ajout MF PhenolCH2bz+R1H=>C6H5O#+C4H2+pC3H4+H2 2.92E6 2.372 5.81E3 !AS TOLUENE PhenolCH2bz+B1O=>C6H5O#+C4H2+pC3H4+R2OH 6.3E11 0.0 0.0 !AS TOLUENE PhenolCH2bz+R2OH=>C6H5O#+C4H2+pC3H4+H2O 5.2E09 1.0 0.87E3 !AS TOLUENE !********************************************! !*REACTIONS OF PhenolC2H4bz *! !********************************************! !Ajout Ipso MF ! negligeable C6H5OH#+C8H9#-1=PhenolC2H4bz+R1H bibenzyl+R2OH=PhenolC2H4bz+R1H 1.7E13 0.0 10600 ! as benzene + OH x10/6 ! ajout MF C6H4OH#+C8H9#-1=PhenolC2H4bz 1.0E11 0.0 0.00 ! HOC6H4CH2+benzyl=PhenolC2H4bz 1.0E11 0.0 0.00 ! ! ajout MF PhenolC2H4bz+R2OH=>styrene+C6H5O#+H2O 8.75E09 1.0 0.87E3 ! 5/3 as toluene PhenolC2H4bz+R1H=>styrene+C6H5O#+H2 4.875E6 2.372 5.81E3 ! 5/3 as toluene PhenolC2H4bz+B1O=>styrene+C6H5O#+R2OH 10.5E11 0.0 0.0 ! 5/3 as toluene !********************************************! !*REACTIONS OF Benzaldtol *! !********************************************! !Ajout Ipso MF negligeable !C6H5CO+HOC6H4CH3=Benzaldtol+R1H ! ajout MF C6H5CO+OC6H4CH3=Benzaldtol 3.0E12 0.0 0.00 ! ! ajout MF Benzaldtol+R2OH=>C6H5CHO+C6H5CO+H2O 5.2E09 1.0 0.87E3 !AS TOLUENE Benzaldtol+R1H=>C6H5CHO+C6H5CO+H2 2.92E6 2.372 5.81E3 !AS TOLUENE Benzaldtol+B1O=>C6H5CHO+C6H5CO+R2OH 6.3E11 0.0 0.0 !AS TOLUENE !********************************************! !*REACTIONS OF HOC6H4CHO. *! !********************************************! ! ajout MF HOC6H4CH2+O2=HOC6H4CHO+R2OH 6.3E12 0.00 40000 ! AS BENZYL+O2 HOC6H4CH2+R3OOH=>HOC6H4CHO+R2OH+R1H 8.21e4 2.20 -5130 ! AS BENZYL+HO2 ! ajout MF HOC6H4CHO+R2OH=>B2CO+C6H5O#+H2O 3.5E09 1.0 0.87E3 !AS PHENOL DUP HOC6H4CHO+R1H=>B2CO+C6H5O#+H2 1.95E6 2.372 5.81E3 !AS PHENOL DUP HOC6H4CHO+B1O=>B2CO+C6H5O#+R2OH 4.2E11 0.0 0.0 !AS PHENOL DUP HOC6H4CHO+R2OH=>B2CO+C6H5O#+H2O 7.8E12 0.0 0.0 !AS C6H5CHO DUP HOC6H4CHO+R1H=>B2CO+C6H5O#+H2 4.0E13 0.0 3.2E3 !AS C6H5CHO DUP HOC6H4CHO+B1O=>B2CO+C6H5O#+R2OH 6.0E12 0.0 1.8E3 !AS C6H5CHO DUP !********************************************! !*REACTIONS OF C6H5C4H7 *! !********************************************! benzyl+C3H5Y=C6H5C4H7 5.0E12 0.00 0.00 ! ajout MF C6H5C4H7+R2OH=>benzyl+pC3H4+H2O 5.2E09 1.0 0.87E3 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+R1H=>benzyl+pC3H4+H2 2.92E6 2.372 5.81E3 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+B1O=>benzyl+pC3H4+R2OH 6.3E11 0.0 0.0 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+R2OH=>benzyl+pC3H4+H2O 3E6 2.0 -1520 !AS 2Hs allyl wrong products but Y rad DUP C6H5C4H7+R1H=>benzyl+pC3H4+H2 5.4E4 2.5 -1900 !AS 2Hs allyl wrong products but Y rad DUP C6H5C4H7+B1O=>benzyl+pC3H4+R2OH 8.8E10 0.7 3250 !AS 2Hs allyl wrong products but Y rad DUP !*****************************! !* REACTIONS OF Benzofuran *! !*****************************! C6H5O#+C2H2=>benzofuran+R1H 1.2E10 0.0 0.46E3 !TEST MF/10 analog oh+c2h2 base nist! !mfbenzofuran+R1H=C6H5O#+C2H2 5.67E8 1.43 5.65E3 C8H8O#+R1H=C6H5O#+C2H4Z 5.67E8 1.43 5.65E3 !as toluene+H R1H+C8H7O#=C8H8O# 1.0E14 0.0 0.0E3 C8H8O#+R1H=C8H7O#+H2 9.6E6 2.0 5000 !AS ETHYLBZ C8H8O#+B1O=C8H7O#+R2OH 1.6E13 0.0 5200 !AS ETHYLBZ C8H8O#+R2OH=C8H7O#+H2O 2.6E6 2.0 -770 !AS ETHYLBZ C8H8O#+R4CH3=C8H7O#+CH4 2.0E11 0.0 9600 !AS ETHYLBZ C8H8O#+R1H=C8H7O#-1+H2 8.0E13 0.0 6.4E3 !AS ETHYLBZ C8H8O#+B1O=C8H7O#-1+R2OH 4.2E11 0.0 -2.0 !AS ETHYLBZ C8H8O#+R2OH=C8H7O#-1+H2O 3.5E9 1.0 -1.13E3 !AS ETHYLBZ C8H8O#+R4CH3=C8H7O#-1+CH4 1.1E12 0.0 9.1E3 !AS ETHYLBZ C8H7O#=benzofuran+R1H 3.30E10 0.885 35.77E3 ! as indanyl=indene+H R1H+C8H7O#-1=C8H8O# 1.0E14 0.0 0.0E3 C8H7O#-1=benzofuran+R1H 1.21E11 0.985 42.2E3 ! as indanyl=indene+H C8H7O#+O2=benzofuran+R3OOH 1.58E12 0.0 5.0E3 ! as indanyl C8H7O#-1+O2=benzofuran+R3OOH 1.58E12 0.0 15.2E3 ! as indanyl benzofuran+R2OH=>C6H4CH3+CO2 1.37E12 0.0 -1.04E3 !Touchard (add on double bond)! benzofuran+R2OH=>C6H5CO+HCHO 1.37E12 0.0 -1.04E3 benzofuran+B1O=>C6H5CO+B2CO+R1H 6.00E4 2.56 -1.13E3 !******************************************************! !* Reactions of naphthalene *! !******************************************************! !2C5H5#=naphthalene+H2 4.3E36 -6.3 22.835E3 ! A.M. Dean, J. Phys. Chem. 94 (1990) 1432-1439. !Olive!2C5H5#=naphthalene+2R1H 4.3E36 -6.3 22.835E3 C6H5#+iC4H3=naphthalene 3.18E23 -3.2 2.13E3 ! H.Y. Zhang, J.T. McKinnon, CST 107 (1995) 261-300. C6H5#+C4H4=naphthalene+R1H 3.3E33 -5.7 12.75E3 ! J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136. benzyl+C3H3=>naphthalene+R1H+R1H 6.0E11 0.0 0.0 ! M.B. Colket, D.J. Seery, Proc. Combust. Inst. 25 (1994) 883-891. C6H5C2H2+C2H2=naphthalene+R1H 1.6E16 -1.33 3.3E3 ! J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136. naphthalene+O2=R3OOH+naphthyl 8.0E13 0.0 63.4E3 !like benzene A*8/6! naphthalene+B1O=>indenyl+B2CO+R1H 2.7E13 0.0 3.6E3 !like benzene A*8/6! naphthalene+R1H=naphthyl+H2 8.0E8 1.8 16.8E3 !like benzene A*8/6! naphthalene+B1O=naphthyl+R2OH 2.7E13 0.0 14.7E3 !like benzene A*8/6! naphthalene+R2OH=naphthyl+H2O 2.1E8 1.42 1.45E3 !like benzene A*8/6! naphthalene+R3OOH=naphthyl+H2O2 7.3E12 0.0 28.9E3 !like benzene A*8/6! naphthalene+R4CH3=naphthyl+CH4 2.7E12 0.0 15.0E3 !like benzene A*8/6! naphthyl+R1H=naphthalene 1.0E14 0.0 0.0E3 !as n-buthylbenzene naphthyl+O2=>indenyl+B2CO+B1O 2.6E13 0.0 6.1E3 !as n-buthylbenzene naphthyl+B1O=>indenyl+B2CO 1.0E14 0.0 0.0 !as n-buthylbenzene naphthyl+R3OOH=>indenyl+B2CO+R2OH 5.0E12 0.0 0.0 !as n-buthylbenzene naphthyl+R2OH=>indenyl+B2CO+R1H 1.0E13 0.0 0.0 !as n-buthylbenzene indenyl+C5H5#=>phenanthrene+2R1H 4.3E12 0.0 4.89E3 !in Slavinskaya09 A/10 !**************************************************! !* Reactions of indene and derived radicals *! ! Indene C6H4#/CH2/CH//CH/ *! ! Indenyl C6H4#/CH/CH//CH/ *! ! ph#C3H2 C6H5#/CH(.)/C///CH *! !**************************************************! indene+R2OH=>C2H4Z+C6H5CO 1.37E12 0.0 -1.04E3 !Slavinskaya indene+R2OH=>R10C2H3V+B2CO+C6H6# 1.37E12 0.0 -1.04E3 !Est. !indene+R2OH=>o-methylbenzyl+B2CO 1.37E12 0.0 -1.04E3 indene+O2=R3OOH+indenyl 1.4E12 0.0 31.03E3 ! as n-buthylbenzene mais E = DH de reaction indene+B1O=indenyl+R2OH 1.76E11 0.7 3.25E3 ! A-I-21 secondary A*2 indene+R1H=indenyl+H2 1.08E5 2.5 -1.9E3 ! A-I-21 secondary A*2 indene+R2OH=indenyl+H2O 6.0E6 2.0 -1.52E3 ! A-I-21 secondary A*2 indene+R4CH3=indenyl+CH4 2.0E11 0.0 7.3E3 ! A-I-21 secondary A*2 indene+R3OOH=H2O2+indenyl 1.28E4 2.6 12.4E3 ! A-I-21 secondary A*2 !indene+R1H=ph#C3H4Y 5.8E13 0.0 8.1E3 !ipso-addition !indene+R1H=ph#C3H4-1 5.8E13 0.0 8.1E3 !ipso-addition !Olive!indene+R1H=>C2H2+benzyl 1.16E14 0.0 8.1E3 !mf 2x ipso-addition indenyl=>C5H5#+C4H2 5.0E13 0.0 75.0E3 !Slavinskaya09 5.0E13 0.0 37.5E3 indenyl+R1H=indene 1.0E14 0.0 0.0 !as n-buthylbenzene C6H5#+C3H3=indene 6.46E12 0.0 0.0 !Slavinskaya09 indenyl+R3OOH=>C6H6#+B2CO+R9C2H+R2OH 3.0E12 0.0 0.0 ! Est.!similar to C5H5#+HO2 indenyl+R3OOH=>C6H5#C2H+R5CHO+R2OH 3.0E12 0.0 0.0 ! Est.!similar to C5H5#+HO2 indenyl+B1O=>C6H6#+B2CO+R9C2H 5.8E13 -0.02 0.02E3 !Est. C5H5#+B1O=C5H4O#+R1H indenyl+B1O=>C6H5#C2H+R5CHO 5.8E13 -0.02 0.02E3 !Est. C5H5#+B1O=C5H4O#+R1H indenyl+R2OH=>styrene+B2CO 4.0E14 0.0 4.5E3 !Est. C5H5#+OH=C4H6Z2+CO !C9H7O#=C9H6O#+R1H 2.0E13 0.0 27.5E3 ! Est.like ph#CH2O !C9H7O#=>C6H6#+B2CO+R9C2H 2.8E13 0.0 17.1E3 ! Est.CH3CO=CH3+CO !C9H7O#=C6H5#C2H+R5CHO 2.8E13 0.0 17.1E3 ! Est.CH3CO=CH3+CO !***************************** !* REACTIONS OF CUMENE !! !***************************** !**Unimolecular initiation C8H9#+R4CH3=cumene 1E12 0.0 0.0 !A optimisé par MF C6H5#+iC3H7=cumene 1E12 0.0 0.0 ! A optimisé par MF !**Bimolecular initiation cumene+O2=>CH3styre+R1H+R3OOH 1.4E12 0.0 33.62E3 !estimated (Thergas)! cumene+O2=C9H11#-1+R3OOH 2.4E13 0.0 52.3E3 !estimated (analog etC6H5)! !**METATHESES B1O+cumene=R2OH+C9H11#-1 10.2E+13 0.0 7.85E3 cumene+R1H=H2+C9H11#-1 57.0E+06 2.0 7.70E3 cumene+R2OH=H2O+C9H11#-1 53.4E+05 2.0 0.45E3 cumene+R3OOH=H2O2+C9H11#-1 12.0E+11 0.0 17.0E3 cumene+R4CH3=CH4+C9H11#-1 6.0E-01 4.0 8.2E3 !mfcumene+B1O=>R2OH+CH3styre+R1H 3.4E+10 0.7 1.33E3 ! Touchard! !mfcumene+R1H=>H2+CH3styre+R1H 2.5E+04 2.5 -2.79E3 !mfcumene+R2OH=>H2O+CH3styre+R1H 1.3E+06 2.0 -2.62E3 !mfcumene+R3OOH=>H2O2+CH3styre+R1H 1.6E+04 2.6 10.9E3 !mfcumene+R4CH3=>CH4+CH3styre+R1H 5.0E+10 0.0 5.6E3 cumene+B1O=>R2OH+CH3styre+R1H 2.1E+11 0.0 0 ! as toluene A/3 cumene+R1H=>H2+CH3styre+R1H 0.97E+06 2.372 5.81E3 ! as toluene A/3 cumene+R2OH=>H2O+CH3styre+R1H 1.73E+09 1.0 0.87E3 ! as toluene A/3 cumene+R3OOH=>H2O2+CH3styre+R1H 1.33E+11 0.0 14.0E3 ! as toluene A/3 cumene+R4CH3=>CH4+CH3styre+R1H 1.3 3.76 6.98E3 ! as toluene A/3 C9H11#-1=styrene+R4CH3 2.0E+13 0.0 31.0E3 ! Touchard! C9H11#-1=C3H6Y+C6H5# 2.0E+13 0.0 38.5E3 !Beta-sciss EvansPolani corr(Ea=18.9+0.53drH)! C9H11#-1=CH3styre+R1H 1.6E+13 0.0 34.3E3 ! Touchard! C9H11#-1+O2=CH3styre+R3OOH 7.5E10 0.0 2500 C9H11#-1+R1H=cumene 1.0E+14 0.0 0.0 !touchard! !*****************************! !* REACTIONS OF CH3styre !! !*****************************! !**metatheses CH3styre+R1H=C2H3C6H4CH2+H2 1.7E05 2.5 2.5E3 !Est similar to C5H8+R1H=C5H7Y+H2! CH3styre+R2OH=C2H3C6H4CH2+H2O 3.0E06 2.0 -0.298E3 !Est.similar to C5H8+R2OH=C5H7Y+H2O! C6H5C2H2+R4CH3=CH3styre 4E11 0.0 0.0 ! !CH3styre+R1H=styrene+R4CH3 5.8E13 0.0 8.1E3 ! (Toluene)! !CH3styre+R1H=toluene+R10C2H3V 5.8E13 0.0 8.1E3 !ipso-addition !CH3styre+R1H=styrene+R4CH3 7.2E13 0.0 5.1E3 !S.Gail CaF141(2005)281-297 !CH3styre+R1H=toluene+R10C2H3V 2.4E13 0.0 5.1E3 !S.Gail CaF141(2005)281-297 !**Bimolecular initiation CH3styre+O2=>aC3H4+C6H5#+R3OOH 1.2E13 0.0 49.0E3 !estimated (analogie etC6H5)! !**METATHESES-Decompositions B1O+CH3styre=>R2OH+aC3H4+C6H5# 5.1E+13 0.0 7.85E3 ! Touchard CH3styre+R1H=>H2+aC3H4+C6H5# 28.5E+06 2.0 7.70E3 CH3styre+R2OH=>H2O+aC3H4+C6H5# 26.7E+05 2.0 0.45E3 CH3styre+R3OOH=>H2O2+aC3H4+C6H5# 6.0E+11 0.0 17.0E3 CH3styre+R4CH3=>CH4+aC3H4+C6H5# 3.0E-01 4.0 8.2E3 !*****************************! !* REACTIONS OF C6H5CH2CHO !! !*****************************! !AJOUTS REACTION RODA : benzyl+R5CHO = C6H5CH2CHO 1.0E13 0.0 0.0 C6H5CH2CHO+R1H=>H2+B2CO+benzyl 4.0E13 0.0 4.2E3 !Butane mechanism C6H5CH2CHO+R2OH=>H2O+B2CO+benzyl 4.2E12 0.0 0.5E3 !Butane mechanism C6H5CH2CHO+R3OOH=>H2O2+B2CO+benzyl 1.0E12 0.0 10.0E3 !Butane mechanism C6H5CH2CHO+R4CH3=>CH4+B2CO+benzyl 2.0E-6 0.0 2.5E3 !Butane mechanism C6H5CH2CHO+R11C2H5=>C2H6+B2CO+benzyl 1.3E12 0.0 8.5E3 !Butane mechanism !*****************************! !* REACTIONS OF C6H5COCH3 !! !*****************************! C6H5COCH3+R1H=>H2+CH2COZ+C6H5# 2.8E7 2.0 7700 !exgas C6H5COCH3+R2OH=>H2O+CH2COZ+C6H5# 2.7E6 2.0 450 !exgas C6H5COCH3+R3OOH=>H2O2+CH2COZ+C6H5# 6.0E11 0.0 17000 !exgas C6H5COCH3+R4CH3=>CH4+CH2COZ+C6H5# 3.0E-1 4.0 8200 !exgas !C6H5COCH3+R11C2H5=>C2H6+CH2COZ+C6H5# 3E11 0.0 13500 !exgas ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Reactions of C5H5# to aromatics ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !Olive 16/09/13 !Reactions for toluene (ECPD) C5H5#+R11C2H5=ECPD 8.34E+15 -0.70 -00000.5 !as c5h5#+ch3=mcpd !Unimolecular initiations by C-H bond breaking ECPD=R1ECPD+R1H 2.50E+15 0.00 78700.0 !as C5H6#=C5H5#+H & A/2 R2ECPD+R1H=ECPD 1.00E+14 0.00 00000.0 !Exgas R3ECPD+R1H=ECPD 1.00E+14 0.00 00000.0 !Exgas !H-atom abstractions ECPD+R1H=R1ECPD+H2 1.40E+13 0.00 02000.0 !as c5h6#+h=c5h5#+h2 & A/2 ECPD+R1H=R2ECPD+H2 4.50E+06 2.00 05000.0 !Exgas ECPD+R1H=R3ECPD+H2 2.90E+07 2.00 07700.0 !BUDA05 ECPD+R4CH3=R1ECPD+CH4 0.90E-01 4.00 00000.0 !as c5h6#+ch3=c5h5#+ch4 & A/2 ECPD+R4CH3=R2ECPD+CH4 1.00E+11 0.00 09600.0 !Exgas ECPD+R4CH3=R3ECPD+CH4 0.75E-07 6.00 05800.0 !as c2h6+ch3=c2h5+ch4 and A/2 because only 3 H ECPD+C3H5Y=R1ECPD+C3H6Y 0.80E+12 0.00 15100.0 !as c5h6#+c3h5y=c5h5#+c3h6 & A/2 ECPD+C3H5Y=R2ECPD+C3H6Y 4.00E+01 3.30 18170.0 !Exgas ECPD+C3H5Y=R3ECPD+C3H6Y 4.00E+01 3.30 19840.0 !Exgas ECPD+C5H5#=R1ECPD+C5H6# 1.60E+12 0.00 15100.0 !as c5h6#+c3h5y=c5h5#+c3h6 & A/2 A*2 ECPD+C5H5#=R2ECPD+C5H6# 8.00E+01 3.30 18170.0 !Exgas A*2 ECPD+C5H5#=R3ECPD+C5H6# 8.00E+01 3.30 19840.0 !Exgas A*2 !Isomerizations & decompositions R1ECPD=R2ECPD 3.00E+13 0.00 50400.0 !LIFSHITZ05 A*10 R3ECPD=R1ECPD 1.92E+09 1.00 32500.0 !Correlation O'Neal for isomerizations R3ECPD=C2H4Z+C5H5# 3.30E+13 0.00 22500.0 !Exgas b-scission !Olive!R4ECPD=R1ECPD 5.50E+10 0.00 28000.0 !ritter! R2ECPD=R4ECPD 1.40E+13 0.00 17400.0 !LIFSHITZ05 duplicate R2ECPD=R4ECPD 4.00E+13 0.00 35500.0 !Exgas b-scission Vs+alcene duplicate toluene+R1H=R4ECPD 3.20E+13 0.00 03200.0 !as C6H6#+R1H=C6H7# !Toluene from RMCPDY RMCPDY+R4CH3=DMCPD 8.34E+15 -0.70 -00000.5 !as c5h5#+ch3=mcpd !Unimolecular initiations by C-H bond breaking R1DMCPD+R1H=DMCPD 1.00E+14 0.00 00000.0 !Exgas !H-atom abstractions DMCPD+R1H=R1DMCPD+H2 5.80E+07 2.00 07700.0 !BUDA05 DMCPD+R4CH3=R1DMCPD+CH4 1.50E-07 6.00 05800.0 !as c2h6+ch3=c2h5+ch4 and A/2 because only DMCPD+C3H5Y=R1DMCPD+C3H6Y 8.00E+01 3.30 19840.0 !Exgas DMCPD+C5H5#=R1DMCPD+C5H6# 1.60E+02 3.30 19840.0 !Exgas A*2 !Reaction of R1DMCPD R1DMCPD=R4ECPD 1.40E+13 0.00 17400.0 !LIFSHITZ05 ! ! ! !Reactions for styrene (ACPD) C5H5#+C3H5Y=ACPD 8.34E+15 -0.70 -00000.5 !as c5h5#+ch3=mcpd !Unimolecular initiations by C-H bond breaking ACPD=R1ACPD+R1H 2.50E+15 0.00 78700.0 !as C5H6#=C5H5#+H & A/2 ACPD=R2ACPD+R1H 1.26E+15 0.00 82470.0 !as C4H8=C4H7Y+H !H-atom abstractions ACPD+R1H=R1ACPD+H2 1.40E+13 0.00 02000.0 !as c5h6#+h=c5h5#+h2 & A/2 ACPD+R1H=R2ACPD+H2 1.13E+05 2.50 02480.0 !as c3h6+h=c3h5y+h2 & A*2/3 ACPD+R4CH3=R1ACPD+CH4 0.90E-01 4.00 00000.0 !as c5h6#+ch3=c5h5#+ch4 & A/2 ACPD+R4CH3=R2ACPD+CH4 1.47E+00 3.50 05680.0 !as c3h6+ch3=c3h5y+ch4 & 4*2/3 ACPD+C3H5Y=R1ACPD+C3H6Y 0.80E+12 0.00 15100.0 !as c5h6#+c3h5y=c5h5#+c3h6 & A/2 ACPD+C3H5Y=R2ACPD+C3H6Y 4.00E+01 3.30 18170.0 !Exgas ACPD+C5H5#=R1ACPD+C5H6# 1.60E+12 0.00 15100.0 !as c5h6#+c3h5y=c5h5#+c3h6 & A/2 & A*2 ACPD+C5H5#=R2ACPD+C5H6# 8.00E+01 3.30 18170.0 !Exgas A*2 !Isomerizations & decompositions !R1 & R2 resonantly stabilized radicals R1ACPD=R2ACPD 3.00E+13 0.00 50400.0 !LIFSHITZ05 A*10 !Olive!R3ACPD=R1ACPD 5.50E+10 0.00 28000.0 !ritter! R2ACPD=R3ACPD 1.40E+13 0.00 17400.0 !LIFSHITZ05 duplicate R2ACPD=R3ACPD 4.00E+13 0.00 35500.0 !Exgas b-scission Vs+alcene & A*2 duplicate styrene+R1H=R3ACPD 3.20E+13 0.00 03200.0 !as C6H6#+R1H=C6H7# ! ! ! !Reactions for indene benzyl+C2H2=R1IND 2.00E+11 0.00 02010.0 !as c2h3+c2h2=c4h5 R1IND=indene+R1H 1.20E+12 0.00 15940.0 !as benzene+ch3=toluene+h indenyl+R4CH3=MeIndene 8.34E+15 -0.70 -00000.5 !as C5H5#+R4CH3=MCPD !Unimolecular initiations by C-H bond breaking MeIndene=R1MeInd+R1H 2.50E+15 0.00 78700.0 !as C5H6#=C5H5#+H & A/2 R2MeInd+R1H=MeIndene 1.00E+14 0.00 00000.0 !Exgas !H-atom abstractions MeIndene+R1H=R1MeInd+H2 1.40E+13 0.00 02000.0 !as c5h6#+h=c5h5#+h2 & A/2 MeIndene+R1H=R2MeInd+H2 2.90E+07 2.00 07700.0 !Exgas MeIndene+R4CH3=R1MeInd+CH4 0.90E-01 4.00 00000.0 !as c5h6#+ch3=c5h5#+ch4 & A/2 MeIndene+R4CH3=R2MeInd+CH4 0.75E-07 6.00 05800.0 !as c2h6+ch3=c2h5+ch4 and A/2 because inly 3 H MeIndene+C3H5Y=R1MeInd+C3H6Y 0.80E+12 0.00 15100.0 !as c5h6#+c3h5y=c5h5#+c3h6 & A/2 MeIndene+C3H5Y=R2MeInd+C3H6Y 4.00E+01 3.30 19840.0 !Exgas MeIndene+C5H5#=R1MeInd+C5H6# 1.60E+12 0.00 15100.0 !as c5h6#+c3h5y=c5h5#+c3h6 & A/2 & A*2 MeIndene+C5H5#=R2MeInd+C5H6# 8.00E+01 3.30 19840.0 !Exgas A*2 !Isomerizations & decompositions R1MeInd=R2MeInd 3.00E+13 0.00 50400.0 !LIFSHITZ05 A*10 R1MeInd=R3MeInd 1.40E+13 0.00 17400.0 !LIFSHITZ05 duplicate R1MeInd=R3MeInd 4.00E+13 0.00 35500.0 !Exgas b-scission Vs+alcene & A*2 duplicate !Olive!R3MeInd=R2MeInd 5.50E+10 0.00 28000.0 !ritter! R3MeInd=naphthalene+R1H 3.16E+13 0.00 28420.0 !Dean, 1985 ! ! ! !Reaction for naphthalene C5H5#+C5H5#=DCPD1 1.02E+13 -0.26 00000.0 !as 2c3h5y=c6h10z2 !Reaction of DCPD1 (15/09/13) !Unimolecular initiation DCPD1=R1DCPD+R1H 5.00E+15 0.00 78700.0 !as C5H6#=C5H5#+R1H !H-atom abstractions DCPD1+R1H=R1DCPD+H2 2.80E+13 0.00 02000.0 !as C5H6#+R1H=C5H5#+H2 DCPD1+R4CH3=R1DCPD+CH4 1.80E-01 4.00 00000.0 !as C5H6#+R4CH3=C5H5#+CH4 DCPD1+C3H5Y=R1DCPD+C3H6Y 1.60E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y DCPD1+C5H5#=R1DCPD+C5H6# 3.20E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y A*2 !Isomerizations & decompositions R1DCPD=R2DCPD 1.40E+13 0.00 17400.0 !Dubnikova, 2002 duplicate R1DCPD=R2DCPD 4.00E+13 0.00 35500.0 !Exgas b-scission Vs+alcene duplicate R2DCPD=naphthalene+R1H 3.16E+13 0.00 28420.0 !Dean, 1985 DCPDD+R1H=R1DCPD 2.60E+13 0.00 01560.0 !as C4H6+H=C4H7Y DCPDD=naphthalene 2.60E+13 0.00 75120.0 !Madden, L.K.; Mebel, A.M.; Lin, M.C., 1996 !Additions to C5H6# C5H5#+C5H6#=R3DCPD 1.30E+10 0.00 08700.0 C5H5#+C5H6#=R4DCPD 1.30E+10 0.00 08700.0 !Decomposition de R3DCPD et R4DCPD R3DCPD=DCPD1+R1H 6.40E+13 0.00 34800.0 !as C5H7#=C5H6#+R1H R3DCPD=DCPD2+R1H 6.40E+13 0.00 34800.0 !as C5H7#=C5H6#+R1H R4DCPD=DCPD3+R1H 3.00E+13 0.00 50500.0 !as C5H7#Y=C5H6#+R1H R4DCPD=DCPD1+R1H 3.00E+13 0.00 50500.0 !as C5H7#Y=C5H6#+R1H !Reactions de DCPD2 et DCPD3 !Unimolecular initiation DCPD2=R1DCPD+R1H 5.00E+15 0.00 78700.0 !as C5H6#=C5H5#+R1H DCPD2=R5DCPD+R1H 5.00E+15 0.00 78700.0 !as C5H6#=C5H5#+R1H DCPD3=R1DCPD+R1H 5.00E+15 0.00 78700.0 !as C5H6#=C5H5#+R1H DCPD3=R6DCPD+R1H 5.00E+15 0.00 78700.0 !as C5H6#=C5H5#+R1H !H-atom abstractions DCPD2+R1H=R1DCPD+H2 2.80E+13 0.00 02000.0 !as C5H6#+R1H=C5H5#+H2 DCPD2+R4CH3=R1DCPD+CH4 1.80E-01 4.00 00000.0 !as C5H6#+R4CH3=C5H5#+CH4 DCPD2+C3H5Y=R1DCPD+C3H6Y 1.60E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y DCPD2+C5H5#=R1DCPD+C5H6# 3.20E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y A*2 ! DCPD2+R1H=R5DCPD+H2 1.40E+13 0.00 02000.0 !as C5H6#+R1H=C5H5#+H2 DCPD2+R4CH3=R5DCPD+CH4 0.90E-01 4.00 00000.0 !as C5H6#+R4CH3=C5H5#+CH4 DCPD2+C3H5Y=R5DCPD+C3H6Y 0.80E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y DCPD2+C5H5#=R5DCPD+C5H6# 1.60E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y A*2 ! DCPD3+R1H=R1DCPD+H2 2.80E+13 0.00 02000.0 !as C5H6#+R1H=C5H5#+H2 DCPD3+R4CH3=R1DCPD+CH4 1.80E-01 4.00 00000.0 !as C5H6#+R4CH3=C5H5#+CH4 DCPD3+C3H5Y=R1DCPD+C3H6Y 1.60E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y DCPD3+C5H5#=R1DCPD+C5H6# 3.20E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y A*2 ! DCPD3+R1H=R6DCPD+H2 1.40E+13 0.00 02000.0 !as C5H6#+R1H=C5H5#+H2 DCPD3+R4CH3=R6DCPD+CH4 0.90E-01 4.00 00000.0 !as C5H6#+R4CH3=C5H5#+CH4 DCPD3+C3H5Y=R6DCPD+C3H6Y 0.80E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y DCPD3+C5H5#=R6DCPD+C5H6# 1.60E+12 0.00 15100.0 !as C5H6#+C3H5Y=C5H5#+C3H6Y A*2 ! DCPD4+R1H=R5DCPD 2.60E+13 0.00 01560.0 !comme C4H6+H=C4H7Y DCPD4+R1H=R6DCPD 2.60E+13 0.00 01560.0 !comme C4H6+H=C4H7Y DCPD4+R1H=>R1DCPD 2.60E+13 0.00 01560.0 !comme C4H6+H=C4H7Y END